PubChemLite - Chembl1077311 (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=CC=CO6

InChI

InChI=1S/C32H32N4O5/c37-28(38)16-11-21-9-13-23(14-10-21)33-31(40)32(17-5-18-32)35-30(39)22-12-15-26-25(20-22)34-29(27-8-4-19-41-27)36(26)24-6-2-1-3-7-24/h4,8-16,19-20,24H,1-3,5-7,17-18H2,(H,33,40)(H,35,39)(H,37,38)/b16-11+

InChIKey

PCPPGVMBKPVVQU-LFIBNONCSA-N

Compound name

(E)-3-[4-[[1-[[1-cyclohexyl-2-(furan-2-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.

Chembl1077311

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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