PubChemLite - Schembl4117901 (C29H25N3O4)

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)C6=CC(=CC(=C6)O)O

InChI

InChI=1S/C29H25N3O4/c33-22-13-20(14-23(34)16-22)25-9-6-17-12-18(7-10-24(17)30-25)28-31-26-15-19(29(35)36)8-11-27(26)32(28)21-4-2-1-3-5-21/h6-16,21,33-34H,1-5H2,(H,35,36)

InChIKey

UFLYVBSXOZQVEK-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[2-(3,5-dihydroxyphenyl)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]+	480.19178	215.4
[M+Na]+	502.17372	221.7
[M-H]-	478.17722	222.5
[M+NH4]+	497.21832	219.5
[M+K]+	518.14766	213.4
[M+H-H2O]+	462.18176	203.0
[M+HCOO]-	524.18270	225.0
[M+CH3COO]-	538.19835	221.1
[M+Na-2H]-	500.15917	214.0
[M]+	479.18395	212.6
[M]-	479.18505	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.19178

215.4

[M+Na]+

502.17372

221.7

[M-H]-

478.17722

222.5

[M+NH4]+

497.21832

219.5

[M+K]+

518.14766

213.4

[M+H-H2O]+

462.18176

203.0

[M+HCOO]-

524.18270

225.0

[M+CH3COO]-

538.19835

221.1

[M+Na-2H]-

500.15917

214.0

[M]+

479.18395

212.6

[M]-

479.18505

212.6

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

Schembl4117901

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe