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	200.9
[M+Na]+	452.18052	208.2
[M-H]-	428.18402	208.9
[M+NH4]+	447.22512	202.0
[M+K]+	468.15446	201.6
[M+H-H2O]+	412.18856	186.4
[M+HCOO]-	474.18950	213.2
[M+CH3COO]-	488.20515	207.8
[M+Na-2H]-	450.16597	198.2
[M]+	429.19075	200.5
[M]-	429.19185	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.19858

200.9

[M+Na]+

452.18052

208.2

[M-H]-

428.18402

208.9

[M+NH4]+

447.22512

202.0

[M+K]+

468.15446

201.6

[M+H-H2O]+

412.18856

186.4

[M+HCOO]-

474.18950

213.2

[M+CH3COO]-

488.20515

207.8

[M+Na-2H]-

450.16597

198.2

[M]+

429.19075

200.5

[M]-

429.19185

200.5

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