Analyte Name

Bivalirudin 12-20 Fragment Trifluoroacetic Acid Salt (Impurity)

Molecular Formula

C55 H77 N9 O18 . C2 H F3 O2

Molecular Weight

1266.27273

Accurate Mass

1265.5315

SMILES

CC[C@H](C)[C@H](N=C(O)[C@H](CCC(=O)O)NN[C@@H](CCC(=O)O)C(=N[C@@H](Cc1ccccc1)C=O)O)C(=O)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)NN[C@@H](Cc3ccc(O)cc3)C(=N[C@@H](CC(C)C)C=O)O.OC(=O)C(F)(F)F |r|

InChI

InChI=1S/C55H77N9O18.C2HF3O2/c1-5-32(4)48(59-53(80)40(19-23-46(72)73)61-60-38(17-21-44(68)69)51(78)57-36(30-66)27-33-10-7-6-8-11-33)50(77)49(76)43-12-9-25-64(43)55(82)41(20-24-47(74)75)58-52(79)39(18-22-45(70)71)62-63-42(28-34-13-15-37(67)16-14-34)54(81)56-35(29-65)26-31(2)3;3-2(4,5)1(6)7/h6-8,10-11,13-16,29-32,35-36,38-43,48,60-63,67H,5,9,12,17-28H2,1-4H3,(H,56,81)(H,57,78)(H,58,79)(H,59,80)(H,68,69)(H,70,71)(H,72,73)(H,74,75);(H,6,7)/t32-,35-,36-,38-,39-,40-,41-,42-,43-,48-;/m0./s1

IUPAC

rac-(4S)-5-hydroxy-5-[rac-(1S)-3-carboxy-1-[rac-(2S)-2-[rac-(3S,4S)-4-methyl-2-oxo-3-[[rac-(2S)-4-carboxy-1-hydroxy-2-[2-[rac-(1S)-3-carboxy-1-[C-hydroxy-N-[rac-(1S)-1-benzyl-2-oxo-ethyl]carbonimidoyl]propyl]hydrazino]butylidene]amino]hexanoyl]pyrrolidine-1-carbonyl]propyl]imino-4-[2-[rac-(1S)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-[rac-(1S)-1-formyl-3-methyl-butyl]imino-ethyl]hydrazino]pentanoic 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