PubChemLite - Vestipitant (C23H24F7N3O)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)F)[C@H]2CNCCN2C(=O)N(C)[C@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/t14-,20-/m1/s1

InChIKey

SBBYBXSFWOLDDG-JLTOFOAXSA-N

Compound name

(2S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide

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]+	492.18804	214.9
[M+Na]+	514.16998	220.5
[M-H]-	490.17348	212.4
[M+NH4]+	509.21458	218.9
[M+K]+	530.14392	213.7
[M+H-H2O]+	474.17802	198.9
[M+HCOO]-	536.17896	218.1
[M+CH3COO]-	550.19461	242.6
[M+Na-2H]-	512.15543	209.0
[M]+	491.18021	202.1
[M]-	491.18131	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.18804

214.9

[M+Na]+

514.16998

220.5

[M-H]-

490.17348

212.4

[M+NH4]+

509.21458

218.9

[M+K]+

530.14392

213.7

[M+H-H2O]+

474.17802

198.9

[M+HCOO]-

536.17896

218.1

[M+CH3COO]-

550.19461

242.6

[M+Na-2H]-

512.15543

209.0

[M]+

491.18021

202.1

[M]-

491.18131

202.1

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

Vestipitant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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