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	208.1
[M+Na]+	473.14632	218.5
[M-H]-	449.14982	216.7
[M+NH4]+	468.19092	212.6
[M+K]+	489.12026	215.1
[M+H-H2O]+	433.15436	192.7
[M+HCOO]-	495.15530	216.1
[M+CH3COO]-	509.17095	215.6
[M+Na-2H]-	471.13177	203.9
[M]+	450.15655	208.6
[M]-	450.15765	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.16438

208.1

[M+Na]+

473.14632

218.5

[M-H]-

449.14982

216.7

[M+NH4]+

468.19092

212.6

[M+K]+

489.12026

215.1

[M+H-H2O]+

433.15436

192.7

[M+HCOO]-

495.15530

216.1

[M+CH3COO]-

509.17095

215.6

[M+Na-2H]-

471.13177

203.9

[M]+

450.15655

208.6

[M]-

450.15765

208.6

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