PubChemLite - Schembl4129329 (C30H27N3O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1C2=NC3=C(C=C2)C=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O)O

InChI

InChI=1S/C30H27N3O4/c1-37-27-9-5-8-26(34)28(27)23-14-10-18-16-19(11-13-22(18)31-23)29-32-24-17-20(30(35)36)12-15-25(24)33(29)21-6-3-2-4-7-21/h5,8-17,21,34H,2-4,6-7H2,1H3,(H,35,36)

InChIKey

RIMYRWOMQXSMHQ-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(2-hydroxy-6-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]+	494.20744	220.5
[M+Na]+	516.18938	226.6
[M-H]-	492.19288	228.6
[M+NH4]+	511.23398	224.6
[M+K]+	532.16332	218.8
[M+H-H2O]+	476.19742	207.3
[M+HCOO]-	538.19836	231.1
[M+CH3COO]-	552.21401	226.2
[M+Na-2H]-	514.17483	218.7
[M]+	493.19961	219.4
[M]-	493.20071	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.20744

220.5

[M+Na]+

516.18938

226.6

[M-H]-

492.19288

228.6

[M+NH4]+

511.23398

224.6

[M+K]+

532.16332

218.8

[M+H-H2O]+

476.19742

207.3

[M+HCOO]-

538.19836

231.1

[M+CH3COO]-

552.21401

226.2

[M+Na-2H]-

514.17483

218.7

[M]+

493.19961

219.4

[M]-

493.20071

219.4

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

Schembl4129329

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe