Ticagrelor CH2O-beta-D-Glucuronide

Analyte Name

Ticagrelor CH2O-beta-D-Glucuronide

Molecular Formula

C29 H36 F2 N6 O10 S

Molecular Weight

698.692

Accurate Mass

698.218

SMILES

CCCSc1nc(N[C@@H]2C[C@H]2c3ccc(F)c(F)c3)c4nnn([C@@H]5C[C@H](OCCO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)C(=O)O)[C@@H](O)[C@H]5O)c4n1

InChI

InChI=1S/C29H36F2N6O10S/c1-2-7-48-29-33-25(32-15-9-12(15)11-3-4-13(30)14(31)8-11)18-26(34-29)37(36-35-18)16-10-17(20(39)19(16)38)45-5-6-46-28-23(42)21(40)22(41)24(47-28)27(43)44/h3-4,8,12,15-17,19-24,28,38-42H,2,5-7,9-10H2,1H3,(H,43,44)(H,32,33,34)/t12-,15+,16+,17-,19-,20+,21-,22-,23+,24-,28+/m0/s1

IUPAC

(2S,3S,4S,5R,6R)-6-[2-[(1S,2S,3S,4R)-4-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,3-dihydroxycyclopentyl]oxyethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat