Analyte Name

Bivalirudin Des-Gly Fragment Trifluoroacetic Acid Salt (Impurity)

Molecular Formula

C96H135N23O32•xC2HF3O2

Molecular Weight

2123.23

SMILES

FC(F)(C(O)=O)F.O=C(CNC(CNC([C@H]1N(CCC1)C([C@H](CCCNC(N)=N)NN2CCC[C@H]2C(C([C@@H]([NH])CC3=CC=CC=C3)=O)=O)=O)=O)=O)NCC(NCC(N[C@H](CC(N)=O)C(C([C@@H](NN[C@H](C(N[C@@H](CCC(O)=O)C(N[C@@H](CCC(O)=O)C(N[C@H](C(C([C@H]4N(CCC4)C([C@H](CCC(O)=O)NC([C@H](CCC(O)=O)NN[C@H](C(N[C@@H](CC(C)C)[C]=O)=O)CC5=CC=C(O)C=C5)=O)=O)=O)=O)[C@@H](C)CC)=O)=O)=O)CC6=CC=CC=C6)CC(O)=O)=O)=O)=O)=O.OC(=O)C(F)(F)F

InChI

InChI=1S/C96H135N23O31.C2HF3O2.H2/c1-5-52(4)81(87(142)85(140)68-21-13-37-117(68)94(149)62(31-35-79(133)134)110-90(145)61(30-34-78(131)132)112-114-66(43-55-24-26-57(121)27-25-55)91(146)106-56(50-120)40-51(2)3)111-89(144)60(29-33-77(129)130)108-88(143)59(28-32-76(127)128)109-92(147)67(42-54-18-10-7-11-19-54)115-113-65(45-80(135)136)84(139)83(138)64(44-71(98)122)107-75(126)49-104-73(124)47-102-72(123)46-103-74(125)48-105-93(148)70-23-14-38-118(70)95(150)63(20-12-36-101-96(99)100)116-119-39-15-22-69(119)86(141)82(137)58(97)41-53-16-8-6-9-17-53;3-2(4,5)1(6)7;/h6-11,16-19,24-27,50-52,56,58-70,81,112-116,121H,5,12-15,20-23,28-49,97H2,1-4H3,(H2,98,122)(H,102,123)(H,103,125)(H,104,124)(H,105,148)(H,106,146)(H,107,126)(H,108,143)(H,109,147)(H,110,145)(H,111,144)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H4,99,100,101);(H,6,7);1H/t52-,56-,58-,59-,60-,61-,62-,63-,64+,65-,66-,67-,68-,69-,70-,81-;;/m0../s1/i;;1+1

IUPAC

(3S,6R)-8-amino-3-[2-[(1S)-1-benzyl-2-[[(1S)-3-carboxy-1-[[(1S)-3-carboxy-1-[[(1S,2S)-1-[2-[(2S)-1-[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[2-[(1S)-1-[(4-hydroxyphenyl)methyl]-2-[[(1S)-3-methyl-1-(oxomethyl)butyl]amino]-2-oxo-ethyl]hydrazino]butanoyl]amino]butanoyl]pyrrolidin-2-yl]-2-oxo-acetyl]-2-methyl-butyl]carbamoyl]propyl]carbamoyl]propyl]amino]-2-oxo-ethyl]hydrazino]-6-[[2-[[2-[[2-[[2-[[(2S)-1-[(2S)-5-guanidino-2-[[(2S)-2-[(3S)-3-?²-azanyl-2-oxo-4-phenyl-butanoyl]pyrrolidin-1-yl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-4,5,8-trioxo-octanoic acid;2,2,2-trifluoroacetic acid

Storage Temperature

+4°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Impurity

Product Format

Neat