Analyte Name

Ximelagatran Nitrile

CAS Number

260790-61-2

Molecular Formula

C24H32N4O4

Molecular Weight

440.54

Accurate Mass

440.2424

SMILES

CCOC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCc3ccc(cc3)C#N

InChI

InChI=1S/C24H32N4O4/c1-2-32-21(29)16-26-22(19-6-4-3-5-7-19)24(31)28-13-12-20(28)23(30)27-15-18-10-8-17(14-25)9-11-18/h8-11,19-20,22,26H,2-7,12-13,15-16H2,1H3,(H,27,30)/t20-,22+/m0/s1

IUPAC

ethyl 2-[[(1R)-2-[(2S)-2-[(4-cyanophenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetate

Storage Temperature

+4°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat