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Includes: HPLC, MASS/LC-MS, 1H NMR, FT-IR, Potency, Structure Elucidation Report (SER), and additional analytical data depending on the product.

D-[Thr]5-Semaglutide (Tetratrifluoroacetate)

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Catalogue No.:	VE0025921
CAS No.:	N/A
Mol. Formula:	C187H291N45O59. 4 C2HF3O2
Mol. Weight:	4113.64 4*114.02

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Parent drug

Semaglutide

IUPAC Name

(3S,9R,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,45S,48S,51S,54S,81S)-54-(((6S,12S,15S,18S,21S,24S,27S,30S,33S)-21-((1H-indol-3-yl)methyl)-1-amino-30-benzyl-27-((S)-sec-butyl)-35-carboxy-6-((carboxymethyl)carbamoyl)-12-(3-guanidinopropyl)-1-imino-18-isobutyl-15-isopropyl-24-methyl-8,11,14,17,20,23,26,29,32-nonaoxo-2,7,10,13,16,19,22,25,28,31-decaazapentatriacontan-33-yl)carbamoyl)-3-(2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-2-methylpropanamido)-45-(3-amino-3-oxopropyl)-12-benzyl-39-(2-carboxyethyl)-21-(carboxymethyl)-33-(4-hydroxybenzyl)-15-((R)-1-hydroxyethyl)-9-((S)-1-hydroxyethyl)-18,27,30-tris(hydroxymethyl)-36-isobutyl-24-isopropyl-48,51-dimethyl-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,60,69,78,83-henicosaoxo-62,65,71,74-tetraoxa-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,59,68,77,82-henicosaazanonanonacontane-1,81,99-tricarboxylic acid, 2,2,2-trifluoroacetic acid (1:4)

Pharmacopeial Synonyms

N/A

Synonyms

N/A

Smiles

O=C(CC[C@H](NC(C(C)(NC([C@@H](N)CC1=CN=CN1)=O)C)=O)C(NCC(N[C@H]([C@@H](O)C)C(N[C@@H](CC2=CC=CC=C2)C(N[C@@H]([C@H](O)C)C(N[C@@H](CO)C(N[C@@H](CC(O)=O)C(N[C@@H](C(C)C)C(N[C@@H](CO)C(N[C@@H](CO)C(N[C@@H](CC3=CC=C(O)C=C3)C(N[C@@H](CC(C)C)C(N[C@@H](CCC(O)=O)C(NCC(N[C@@H](CCC(N)=O)C(N[C@@H](C)C(N[C@@H](C)C(N[C@H](C(N[C@@H](CCC(O)=O)C(N[C@@H](CC4=CC=CC=C4)C(N[C@@H]([C@@H](C)CC)C(N[C@@H](C)C(N[C@@H](CC5=CNC6=C5C=CC=C6)C(N[C@@H](CC(C)C)C(N[C@@H](C(C)C)C(N[C@@H](CCCNC(N)=N)C(NCC(N[C@H](C(NCC(O)=O)=O)CCCNC(N)=N)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)CCCCNC(COCCOCCNC(COCCOCCNC(CC[C@@H](C(O)=O)NC(CCCCCCCCCCCCCCCCC(O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

InChI

InChI=1S/C187H291N45O59.4C2HF3O2/c1-18-105(10)154(180(282)208-108(13)159(261)216-133(86-114-89-200-119-50-40-39-49-117(114)119)170(272)218-129(82-102(4)5)171(273)228-152(103(6)7)178(280)215-121(53-44-72-199-186(192)193)162(264)201-91-141(242)209-120(52-43-71-198-185(190)191)161(263)204-94-151(257)258)230-172(274)131(83-111-45-33-31-34-46-111)219-167(269)126(64-69-149(253)254)214-166(268)122(51-41-42-70-195-144(245)98-290-79-78-289-76-74-197-145(246)99-291-80-77-288-75-73-196-139(240)66-61-127(183(285)286)211-140(241)54-37-29-27-25-23-21-19-20-22-24-26-28-30-38-55-146(247)248)212-158(260)107(12)206-157(259)106(11)207-165(267)125(60-65-138(189)239)210-142(243)92-202-163(265)123(62-67-147(249)250)213-168(270)128(81-101(2)3)217-169(271)130(85-113-56-58-116(238)59-57-113)220-175(277)135(95-233)223-177(279)137(97-235)224-179(281)153(104(8)9)229-174(276)134(88-150(255)256)221-176(278)136(96-234)225-182(284)156(110(15)237)231-173(275)132(84-112-47-35-32-36-48-112)222-181(283)155(109(14)236)227-143(244)93-203-164(266)124(63-68-148(251)252)226-184(287)187(16,17)232-160(262)118(188)87-115-90-194-100-205-115;4*3-2(4,5)1(6)7/h31-36,39-40,45-50,56-59,89-90,100-110,118,120-137,152-156,200,233-238H,18-30,37-38,41-44,51-55,60-88,91-99,188H2,1-17H3,(H2,189,239)(H,194,205)(H,195,245)(H,196,240)(H,197,246)(H,201,264)(H,202,265)(H,203,266)(H,204,263)(H,206,259)(H,207,267)(H,208,282)(H,209,242)(H,210,243)(H,211,241)(H,212,260)(H,213,270)(H,214,268)(H,215,280)(H,216,261)(H,217,271)(H,218,272)(H,219,269)(H,220,277)(H,221,278)(H,222,283)(H,223,279)(H,224,281)(H,225,284)(H,226,287)(H,227,244)(H,228,273)(H,229,276)(H,230,274)(H,231,275)(H,232,262)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,285,286)(H4,190,191,198)(H4,192,193,199);4*(H,6,7)/t105-,106-,107-,108-,109-,110+,118-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,152-,153-,154-,155+,156-;;;;/m0…./s1

Description

Semaglutide Impurity 46, annotated as D-[Thr]5-Semaglutide tetratrifluoroacetate, is a stereochemical variant produced by epimerization at the fifth residue during peptide assembly and deprotection. This impurity exhibits a predictable shift in reversed phase HPLC retention time and a mass spectrum consistent with the semaglutide backbone and D-threonine substitution, enabling confident identification by LC-MS and tandem MS fragmentation. Its presence can complicate chromatographic resolution, impact measured assay purity and stability profiles, and inform optimization of synthesis and purification parameters. Accurate characterization of this impurity supports robust impurity profiling, specification setting and regulatory compliance in peptide manufacturing and analytical workflows.