PubChemLite - Schembl5121963 (C26H24N4O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NNC(=O)C4=CC=C(C=C4)C(=O)O)N=C2C5=COC=C5

InChI

InChI=1S/C26H24N4O5/c31-24(16-6-8-17(9-7-16)26(33)34)28-29-25(32)18-10-11-22-21(14-18)27-23(19-12-13-35-15-19)30(22)20-4-2-1-3-5-20/h6-15,20H,1-5H2,(H,28,31)(H,29,32)(H,33,34)

InChIKey

HCWRXODBUYITMF-UHFFFAOYSA-N

Compound name

4-[[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]carbamoyl]benzoic 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]+	473.18196	206.8
[M+Na]+	495.16390	209.7
[M-H]-	471.16740	217.8
[M+NH4]+	490.20850	212.5
[M+K]+	511.13784	206.5
[M+H-H2O]+	455.17194	196.8
[M+HCOO]-	517.17288	223.4
[M+CH3COO]-	531.18853	214.0
[M+Na-2H]-	493.14935	204.9
[M]+	472.17413	205.6
[M]-	472.17523	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.18196

206.8

[M+Na]+

495.16390

209.7

[M-H]-

471.16740

217.8

[M+NH4]+

490.20850

212.5

[M+K]+

511.13784

206.5

[M+H-H2O]+

455.17194

196.8

[M+HCOO]-

517.17288

223.4

[M+CH3COO]-

531.18853

214.0

[M+Na-2H]-

493.14935

204.9

[M]+

472.17413

205.6

[M]-

472.17523

205.6

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

Schembl5121963

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe