PubChemLite - Netupitant (C30H32F6N4O)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C

InChI

InChI=1S/C30H32F6N4O/c1-19-8-6-7-9-23(19)24-17-26(40-12-10-38(4)11-13-40)37-18-25(24)39(5)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3

InChIKey

WAXQNWCZJDTGBU-UHFFFAOYSA-N

Compound name

2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-(4-methylpiperazin-1-yl)pyridin-3-yl]propanamide

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]+	579.25533	222.7
[M+Na]+	601.23727	227.6
[M+NH4]+	596.28187	222.6
[M+K]+	617.21121	223.5
[M-H]-	577.24077	219.3
[M+Na-2H]-	599.22272	224.7
[M]+	578.24750	222.1
[M]-	578.24860	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.25533

222.7

[M+Na]+

601.23727

227.6

[M+NH4]+

596.28187

222.6

[M+K]+

617.21121

223.5

[M-H]-

577.24077

219.3

[M+Na-2H]-

599.22272

224.7

[M]+

578.24750

222.1

[M]-

578.24860

222.1

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

Netupitant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe