PubChemLite - Benzimidazole compound c (C32H32N4O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4(CCC4)C(=O)NC5=CC=C(C=C5)/C=C/C(=O)O)N=C2C6=COC=C6

InChI

InChI=1S/C32H32N4O5/c37-28(38)14-9-21-7-11-24(12-8-21)33-31(40)32(16-4-17-32)35-30(39)22-10-13-27-26(19-22)34-29(23-15-18-41-20-23)36(27)25-5-2-1-3-6-25/h7-15,18-20,25H,1-6,16-17H2,(H,33,40)(H,35,39)(H,37,38)/b14-9+

InChIKey

ZUGRHWONGXAWRQ-NTEUORMPSA-N

Compound name

(E)-3-[4-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic 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]+	553.24452	228.8
[M+Na]+	575.22646	227.5
[M-H]-	551.22996	240.6
[M+NH4]+	570.27106	226.2
[M+K]+	591.20040	227.2
[M+H-H2O]+	535.23450	212.2
[M+HCOO]-	597.23544	241.1
[M+CH3COO]-	611.25109	232.7
[M+Na-2H]-	573.21191	223.8
[M]+	552.23669	234.1
[M]-	552.23779	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.24452

228.8

[M+Na]+

575.22646

227.5

[M-H]-

551.22996

240.6

[M+NH4]+

570.27106

226.2

[M+K]+

591.20040

227.2

[M+H-H2O]+

535.23450

212.2

[M+HCOO]-

597.23544

241.1

[M+CH3COO]-

611.25109

232.7

[M+Na-2H]-

573.21191

223.8

[M]+

552.23669

234.1

[M]-

552.23779

234.1

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

Benzimidazole compound c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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