Analyte Name

(1'R,2R,3R)-Defluoro Fosaprepitant Dimeglumine

Molecular Formula

C37H57F6N6O16P

Molecular Weight

986.85

Accurate Mass

986.35

SMILES

O=C1N(P(O)(O)=O)N=C(CN2[C@@H]([C@@H](O[C@H](C)C3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3)OCC2)C4=CC=CC=C4)N1.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNC

InChI

InChI=1S/C23H23F6N4O6P.2C7H17NO5/c1-13(15-9-16(22(24,25)26)11-17(10-15)23(27,28)29)39-20-19(14-5-3-2-4-6-14)32(7-8-38-20)12-18-30-21(34)33(31-18)40(35,36)37;2*1-8-2-4(10)6(12)7(13)5(11)3-9/h2-6,9-11,13,19-20H,7-8,12H2,1H3,(H,30,31,34)(H2,35,36,37);2*4-13H,2-3H2,1H3/t13?,19-,20-;2*4-,5+,6+,7+/m100/s1

IUPAC

(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentaol hemi((3-(((2R,3R)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-phenylmorpholino)methyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonate)

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat