PubChemLite - Schembl4122864 (C30H27N3O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)C2=NC3=C(C=C2)C=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O

InChI

InChI=1S/C30H27N3O3/c1-36-24-9-5-6-19(17-24)25-13-10-20-16-21(11-14-26(20)31-25)29-32-27-18-22(30(34)35)12-15-28(27)33(29)23-7-3-2-4-8-23/h5-6,9-18,23H,2-4,7-8H2,1H3,(H,34,35)

InChIKey

MCAKSIOVTWYEQX-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(3-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]+	478.21251	217.9
[M+Na]+	500.19445	224.0
[M-H]-	476.19795	226.7
[M+NH4]+	495.23905	223.1
[M+K]+	516.16839	215.7
[M+H-H2O]+	460.20249	204.2
[M+HCOO]-	522.20343	229.8
[M+CH3COO]-	536.21908	224.1
[M+Na-2H]-	498.17990	216.7
[M]+	477.20468	216.5
[M]-	477.20578	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.21251

217.9

[M+Na]+

500.19445

224.0

[M-H]-

476.19795

226.7

[M+NH4]+

495.23905

223.1

[M+K]+

516.16839

215.7

[M+H-H2O]+

460.20249

204.2

[M+HCOO]-

522.20343

229.8

[M+CH3COO]-

536.21908

224.1

[M+Na-2H]-

498.17990

216.7

[M]+

477.20468

216.5

[M]-

477.20578

216.5

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

Schembl4122864

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe