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	242.1
[M+Na]+	601.23727	247.3
[M-H]-	577.24077	243.7
[M+NH4]+	596.28187	241.4
[M+K]+	617.21121	239.6
[M+H-H2O]+	561.24531	223.9
[M+HCOO]-	623.24625	244.3
[M+CH3COO]-	637.26190	261.9
[M+Na-2H]-	599.22272	237.9
[M]+	578.24750	233.0
[M]-	578.24860	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.25533

242.1

[M+Na]+

601.23727

247.3

[M-H]-

577.24077

243.7

[M+NH4]+

596.28187

241.4

[M+K]+

617.21121

239.6

[M+H-H2O]+

561.24531

223.9

[M+HCOO]-

623.24625

244.3

[M+CH3COO]-

637.26190

261.9

[M+Na-2H]-

599.22272

237.9

[M]+

578.24750

233.0

[M]-

578.24860

233.0

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

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