PubChemLite - Schembl4129917 (C29H25N3O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)NC(=CC5=O)C6=CC=CC=C6

InChI

InChI=1S/C29H25N3O3/c33-27-17-24(18-7-3-1-4-8-18)30-23-13-11-19(15-22(23)27)28-31-25-16-20(29(34)35)12-14-26(25)32(28)21-9-5-2-6-10-21/h1,3-4,7-8,11-17,21H,2,5-6,9-10H2,(H,30,33)(H,34,35)

InChIKey

CGVUVLGXWKXIKS-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-(4-oxo-2-phenyl-1H-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]+	464.19688	212.6
[M+Na]+	486.17882	219.0
[M-H]-	462.18232	220.4
[M+NH4]+	481.22342	217.7
[M+K]+	502.15276	209.7
[M+H-H2O]+	446.18686	199.6
[M+HCOO]-	508.18780	223.6
[M+CH3COO]-	522.20345	218.7
[M+Na-2H]-	484.16427	211.7
[M]+	463.18905	208.8
[M]-	463.19015	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.19688

212.6

[M+Na]+

486.17882

219.0

[M-H]-

462.18232

220.4

[M+NH4]+

481.22342

217.7

[M+K]+

502.15276

209.7

[M+H-H2O]+

446.18686

199.6

[M+HCOO]-

508.18780

223.6

[M+CH3COO]-

522.20345

218.7

[M+Na-2H]-

484.16427

211.7

[M]+

463.18905

208.8

[M]-

463.19015

208.8

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

Schembl4129917

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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