PubChemLite - Chembl377889 (C34H30ClN3O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC=C(C=C4)OCC5=C(C=CC(=C5)Cl)C6=CC=C(C=C6)C(=O)N

InChI

InChI=1S/C34H30ClN3O4/c35-26-13-16-29(21-6-8-22(9-7-21)32(36)39)25(18-26)20-42-28-14-10-23(11-15-28)33-37-30-19-24(34(40)41)12-17-31(30)38(33)27-4-2-1-3-5-27/h6-19,27H,1-5,20H2,(H2,36,39)(H,40,41)

InChIKey

FSCIOEAQSHSDMS-UHFFFAOYSA-N

Compound name

2-[4-[[2-(4-carbamoylphenyl)-5-chlorophenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-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]+	580.19978	238.9
[M+Na]+	602.18172	243.4
[M-H]-	578.18522	250.4
[M+NH4]+	597.22632	240.4
[M+K]+	618.15566	235.4
[M+H-H2O]+	562.18976	225.5
[M+HCOO]-	624.19070	247.7
[M+CH3COO]-	638.20635	243.5
[M+Na-2H]-	600.16717	233.7
[M]+	579.19195	239.2
[M]-	579.19305	239.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.19978

238.9

[M+Na]+

602.18172

243.4

[M-H]-

578.18522

250.4

[M+NH4]+

597.22632

240.4

[M+K]+

618.15566

235.4

[M+H-H2O]+

562.18976

225.5

[M+HCOO]-

624.19070

247.7

[M+CH3COO]-

638.20635

243.5

[M+Na-2H]-

600.16717

233.7

[M]+

579.19195

239.2

[M]-

579.19305

239.2

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

Chembl377889

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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