PubChemLite - Fosaprepitant (C23H22F7N4O6P)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NN(C(=O)N3)P(=O)(O)O)C4=CC=C(C=C4)F

InChI

InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m1/s1

InChIKey

BARDROPHSZEBKC-OITMNORJSA-N

Compound name

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

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	615.12378	238.0
[M+Na]+	637.10572	243.4
[M-H]-	613.10922	233.7
[M+NH4]+	632.15032	232.9
[M+K]+	653.07966	238.5
[M+H-H2O]+	597.11376	219.8
[M+HCOO]-	659.11470	239.9
[M+CH3COO]-	673.13035	252.3
[M+Na-2H]-	635.09117	231.2
[M]+	614.11595	228.4
[M]-	614.11705	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.12378

238.0

[M+Na]+

637.10572

243.4

[M-H]-

613.10922

233.7

[M+NH4]+

632.15032

232.9

[M+K]+

653.07966

238.5

[M+H-H2O]+

597.11376

219.8

[M+HCOO]-

659.11470

239.9

[M+CH3COO]-

673.13035

252.3

[M+Na-2H]-

635.09117

231.2

[M]+

614.11595

228.4

[M]-

614.11705

228.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Fosaprepitant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe