PubChemLite - Nemorexant (C23H23ClN6O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC2=C1N=C(N2)[C@@]3(CCCN3C(=O)C4=C(C=CC(=C4)OC)N5N=CC=N5)C)Cl

InChI

InChI=1S/C23H23ClN6O2/c1-14-17(24)6-7-18-20(14)28-22(27-18)23(2)9-4-12-29(23)21(31)16-13-15(32-3)5-8-19(16)30-25-10-11-26-30/h5-8,10-11,13H,4,9,12H2,1-3H3,(H,27,28)/t23-/m0/s1

InChIKey

NBGABHGMJVIVBW-QHCPKHFHSA-N

Compound name

[(2S)-2-(5-chloro-4-methyl-1H-benzimidazol-2-yl)-2-methylpyrrolidin-1-yl]-[5-methoxy-2-(triazol-2-yl)phenyl]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]+	451.16438	201.8
[M+Na]+	473.14632	216.7
[M+NH4]+	468.19092	208.5
[M+K]+	489.12026	213.9
[M-H]-	449.14982	205.5
[M+Na-2H]-	471.13177	210.1
[M]+	450.15655	205.3
[M]-	450.15765	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.16438

201.8

[M+Na]+

473.14632

216.7

[M+NH4]+

468.19092

208.5

[M+K]+

489.12026

213.9

[M-H]-

449.14982

205.5

[M+Na-2H]-

471.13177

210.1

[M]+

450.15655

205.3

[M]-

450.15765

205.3

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

Nemorexant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe