Analyte Name

Fosaprepitant N-oxide

Molecular Formula

C23 H22 F7 N4 O7 P

Molecular Weight

630.406

Accurate Mass

630.111

SMILES

C[C@@H](O[C@H]1OCC[N+]([O-])(CC2=NN(C(=O)N2)P(=O)(O)O)[C@H]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C23H22F7N4O7P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)41-20-19(13-2-4-17(24)5-3-13)34(36,6-7-40-20)11-18-31-21(35)33(32-18)42(37,38)39/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,37,38,39)/t12-,19+,20-,34?/m1/s1

IUPAC

[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-oxidomorpholin-4-ium-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat