PubChemLite - Figopitant (C27H31F6N3O)

Structural Information

Molecular Formula

SMILES

CN(CCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)[C@H](C2=CC=CC=C2)N3CCN(CC3)CC4CC4

InChI

InChI=1S/C27H31F6N3O/c1-34(10-9-20-15-22(26(28,29)30)17-23(16-20)27(31,32)33)25(37)24(21-5-3-2-4-6-21)36-13-11-35(12-14-36)18-19-7-8-19/h2-6,15-17,19,24H,7-14,18H2,1H3/t24-/m0/s1

InChIKey

HUTHJVYJUPXHDF-DEOSSOPVSA-N

Compound name

(2S)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-methyl-2-phenylacetamide

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]+	528.24438	209.7
[M+Na]+	550.22632	212.6
[M+NH4]+	545.27092	210.3
[M+K]+	566.20026	210.4
[M-H]-	526.22982	210.1
[M+Na-2H]-	548.21177	212.2
[M]+	527.23655	210.3
[M]-	527.23765	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.24438

209.7

[M+Na]+

550.22632

212.6

[M+NH4]+

545.27092

210.3

[M+K]+

566.20026

210.4

[M-H]-

526.22982

210.1

[M+Na-2H]-

548.21177

212.2

[M]+

527.23655

210.3

[M]-

527.23765

210.3

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

Figopitant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe