PubChemLite - Schembl4125081 (C36H31N3O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C(C6=CC=CC=C6)C7=CC=CC=C7

InChI

InChI=1S/C36H31N3O2/c40-36(41)28-18-21-33-32(23-28)38-35(39(33)29-14-8-3-9-15-29)27-17-19-30-26(22-27)16-20-31(37-30)34(24-10-4-1-5-11-24)25-12-6-2-7-13-25/h1-2,4-7,10-13,16-23,29,34H,3,8-9,14-15H2,(H,40,41)

InChIKey

USHVZUVKXDVZMV-UHFFFAOYSA-N

Compound name

2-(2-benzhydrylquinolin-6-yl)-1-cyclohexylbenzimidazole-5-carboxylic acid

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]+	538.24892	231.1
[M+Na]+	560.23086	234.0
[M-H]-	536.23436	241.4
[M+NH4]+	555.27546	232.4
[M+K]+	576.20480	224.4
[M+H-H2O]+	520.23890	215.4
[M+HCOO]-	582.23984	240.4
[M+CH3COO]-	596.25549	234.8
[M+Na-2H]-	558.21631	228.5
[M]+	537.24109	226.0
[M]-	537.24219	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.24892

231.1

[M+Na]+

560.23086

234.0

[M-H]-

536.23436

241.4

[M+NH4]+

555.27546

232.4

[M+K]+

576.20480

224.4

[M+H-H2O]+

520.23890

215.4

[M+HCOO]-

582.23984

240.4

[M+CH3COO]-

596.25549

234.8

[M+Na-2H]-

558.21631

228.5

[M]+

537.24109

226.0

[M]-

537.24219

226.0

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

Schembl4125081

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe