PubChemLite - Nivasorexant (C23H23N7O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C(=O)N2CCOC[C@H]2CC3=CC(=CC=C3)N4N=CC=N4)N5N=CC=N5

InChI

InChI=1S/C23H23N7O2/c1-17-5-6-21(22(13-17)30-26-9-10-27-30)23(31)28-11-12-32-16-20(28)15-18-3-2-4-19(14-18)29-24-7-8-25-29/h2-10,13-14,20H,11-12,15-16H2,1H3/t20-/m1/s1

InChIKey

GKPHAIOJCHBZCT-HXUWFJFHSA-N

Compound name

[4-methyl-2-(triazol-2-yl)phenyl]-[(3R)-3-[[3-(triazol-2-yl)phenyl]methyl]morpholin-4-yl]methanone

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]+	430.19858	198.6
[M+Na]+	452.18052	214.5
[M+NH4]+	447.22512	202.9
[M+K]+	468.15446	212.0
[M-H]-	428.18402	205.0
[M+Na-2H]-	450.16597	208.6
[M]+	429.19075	202.6
[M]-	429.19185	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.19858

198.6

[M+Na]+

452.18052

214.5

[M+NH4]+

447.22512

202.9

[M+K]+

468.15446

212.0

[M-H]-

428.18402

205.0

[M+Na-2H]-

450.16597

208.6

[M]+

429.19075

202.6

[M]-

429.19185

202.6

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

Nivasorexant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe