PubChemLite - Suvorexant (C23H23ClN6O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCN(CCN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C4=NC5=C(O4)C=CC(=C5)Cl

InChI

InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1

InChIKey

JYTNQNCOQXFQPK-MRXNPFEDSA-N

Compound name

[(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-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	209.7
[M+Na]+	473.14632	223.8
[M+NH4]+	468.19092	214.4
[M+K]+	489.12026	221.1
[M-H]-	449.14982	214.7
[M+Na-2H]-	471.13177	215.7
[M]+	450.15655	213.5
[M]-	450.15765	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.16438

209.7

[M+Na]+

473.14632

223.8

[M+NH4]+

468.19092

214.4

[M+K]+

489.12026

221.1

[M-H]-

449.14982

214.7

[M+Na-2H]-

471.13177

215.7

[M]+

450.15655

213.5

[M]-

450.15765

213.5

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

Suvorexant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe