PubChemLite - Chembl205842 (C31H34N2O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC=C(C=C4)OCCCCCC5=CC=CC=C5

InChI

InChI=1S/C31H34N2O3/c34-31(35)25-17-20-29-28(22-25)32-30(33(29)26-13-7-2-8-14-26)24-15-18-27(19-16-24)36-21-9-3-6-12-23-10-4-1-5-11-23/h1,4-5,10-11,15-20,22,26H,2-3,6-9,12-14,21H2,(H,34,35)

InChIKey

YQLJAWBBIRPKKZ-UHFFFAOYSA-N

Compound name

1-cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]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]+	483.26424	220.7
[M+Na]+	505.24618	223.6
[M-H]-	481.24968	228.8
[M+NH4]+	500.29078	226.0
[M+K]+	521.22012	215.7
[M+H-H2O]+	465.25422	207.6
[M+HCOO]-	527.25516	234.4
[M+CH3COO]-	541.27081	226.3
[M+Na-2H]-	503.23163	217.9
[M]+	482.25641	219.8
[M]-	482.25751	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.26424

220.7

[M+Na]+

505.24618

223.6

[M-H]-

481.24968

228.8

[M+NH4]+

500.29078

226.0

[M+K]+

521.22012

215.7

[M+H-H2O]+

465.25422

207.6

[M+HCOO]-

527.25516

234.4

[M+CH3COO]-

541.27081

226.3

[M+Na-2H]-

503.23163

217.9

[M]+

482.25641

219.8

[M]-

482.25751

219.8

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

Chembl205842

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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