Analyte Name

Bivalirudin alpha-ASPA 9 Analog Trifluoroacetic Acid Salt (Impurity)

Molecular Formula

C98 H135 N23 O33 . C2 H F3 O2

Molecular Weight

2277.27815

Accurate Mass

2275.9521

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NN[C@@H](CC(=O)O)C(=O)C(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NN3CCC[C@H]3C(=O)C(=O)[C@@H]([NH])Cc4ccccc4)C(=O)C(=O)[C@@H]5CCCN5C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NN[C@@H](Cc6ccc(O)cc6)C(=O)N[C@@H](CC(C)C)[C]=O.OC(=O)C(F)(F)F

InChI

InChI=1S/C98H135N23O33.C2HF3O2/c1-5-53(4)83(88(145)86(143)69-21-13-37-119(69)96(153)63(31-35-80(135)136)112-92(149)62(30-34-79(133)134)114-116-67(43-56-24-26-58(123)27-25-56)93(150)108-57(51-122)40-52(2)3)113-91(148)61(29-33-78(131)132)110-90(147)60(28-32-77(129)130)111-94(151)68(42-55-18-10-7-11-19-55)117-115-65(44-81(137)138)85(142)72(124)46-106-89(146)66(45-82(139)140)109-76(128)50-105-74(126)48-103-73(125)47-104-75(127)49-107-95(152)71-23-14-38-120(71)97(154)64(20-12-36-102-98(100)101)118-121-39-15-22-70(121)87(144)84(141)59(99)41-54-16-8-6-9-17-54;3-2(4,5)1(6)7/h6-11,16-19,24-27,52-53,57,59-71,83,99,114-118,123H,5,12-15,20-23,28-50H2,1-4H3,(H,103,125)(H,104,127)(H,105,126)(H,106,146)(H,107,152)(H,108,150)(H,109,128)(H,110,147)(H,111,151)(H,112,149)(H,113,148)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H4,100,101,102);(H,6,7)/t53-,57-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,83-;/m0./s1

IUPAC

(3S)-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-[[(2S)-3-carboxy-2-[[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]propanoyl]amino]-4,5-dioxo-hexanoic acid;2,2,2-trifluoroacetic acid

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Impurity

Product Format

Neat

API Family

Bivalirudin Trifluoroacetic Acid Salt