PubChemLite - Schembl4123037 (C36H37N3O3)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1)C2CCCCC2)C3=NC4=C(C=C3)C=C(C=C4)C5=NC6=C(N5C7CCCCC7)C=CC(=C6)C(=O)O

InChI

InChI=1S/C36H37N3O3/c1-42-28-15-16-29(23-8-4-2-5-9-23)30(22-28)32-18-12-24-20-25(13-17-31(24)37-32)35-38-33-21-26(36(40)41)14-19-34(33)39(35)27-10-6-3-7-11-27/h12-23,27H,2-11H2,1H3,(H,40,41)

InChIKey

JBOCJZGEMGJVDL-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(2-cyclohexyl-5-methoxyphenyl)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]+	560.29078	238.4
[M+Na]+	582.27272	240.3
[M-H]-	558.27622	248.2
[M+NH4]+	577.31732	239.2
[M+K]+	598.24666	231.5
[M+H-H2O]+	542.28076	222.4
[M+HCOO]-	604.28170	244.7
[M+CH3COO]-	618.29735	241.2
[M+Na-2H]-	580.25817	232.4
[M]+	559.28295	232.0
[M]-	559.28405	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.29078

238.4

[M+Na]+

582.27272

240.3

[M-H]-

558.27622

248.2

[M+NH4]+

577.31732

239.2

[M+K]+

598.24666

231.5

[M+H-H2O]+

542.28076

222.4

[M+HCOO]-

604.28170

244.7

[M+CH3COO]-

618.29735

241.2

[M+Na-2H]-

580.25817

232.4

[M]+

559.28295

232.0

[M]-

559.28405

232.0

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

Schembl4123037

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe