PubChemLite - Schembl13904490 (C36H31N3O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC2=C1N=C(C=C2)C3=CC=CC=C3C4=CC=CC=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C36H31N3O2/c1-23-20-27(35-38-32-22-26(36(40)41)17-19-33(32)39(35)28-12-6-3-7-13-28)21-25-16-18-31(37-34(23)25)30-15-9-8-14-29(30)24-10-4-2-5-11-24/h2,4-5,8-11,14-22,28H,3,6-7,12-13H2,1H3,(H,40,41)

InChIKey

YFKCXHWQANEVLA-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[8-methyl-2-(2-phenylphenyl)quinolin-6-yl]benzimidazole-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	235.4
[M+Na]+	560.23086	240.6
[M-H]-	536.23436	246.5
[M+NH4]+	555.27546	237.4
[M+K]+	576.20480	230.4
[M+H-H2O]+	520.23890	219.7
[M+HCOO]-	582.23984	245.6
[M+CH3COO]-	596.25549	239.8
[M+Na-2H]-	558.21631	232.0
[M]+	537.24109	231.8
[M]-	537.24219	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.24892

235.4

[M+Na]+

560.23086

240.6

[M-H]-

536.23436

246.5

[M+NH4]+

555.27546

237.4

[M+K]+

576.20480

230.4

[M+H-H2O]+

520.23890

219.7

[M+HCOO]-

582.23984

245.6

[M+CH3COO]-

596.25549

239.8

[M+Na-2H]-

558.21631

232.0

[M]+

537.24109

231.8

[M]-

537.24219

231.8

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

Schembl13904490

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe