Analyte Name

Monobenzyl Fosaprepitant-d4

Molecular Formula

C30H24D4F7N4O6P

Molecular Weight

708.55

Accurate Mass

708.19

SMILES

O=C1NC(CN2CCO[C@H](O[C@H](C)C3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)[C@@H]2C4=C(C([2H])=C(C([2H])=C4[2H])F)[2H])=NN1P(OCC5=CC=CC=C5)(O)=O

InChI

InChI=1S/C30H28F7N4O6P/c1-18(21-13-22(29(32,33)34)15-23(14-21)30(35,36)37)47-27-26(20-7-9-24(31)10-8-20)40(11-12-45-27)16-25-38-28(42)41(39-25)48(43,44)46-17-19-5-3-2-4-6-19/h2-10,13-15,18,26-27H,11-12,16-17H2,1H3,(H,43,44)(H,38,39,42)/t18-,26+,27-/m1/s1/i7D,8D,9D,10D

IUPAC

benzyl hydrogen (3-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl-2,3,5,6-d4)morpholino)methyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonate

Unlabelled CAS Number

889852-02-2

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat