CID 513906

Chembl353546

Structural Information

Molecular Formula

C₂₀H₂₆N₂O₂

SMILES

C1CCC(CC1)C2=NC3=C(N2C4CCCCC4)C=CC(=C3)C(=O)O

InChI

InChI=1S/C20H26N2O2/c23-20(24)15-11-12-18-17(13-15)21-19(14-7-3-1-4-8-14)22(18)16-9-5-2-6-10-16/h11-14,16H,1-10H2,(H,23,24)

InChIKey

PXMHFWMADFXGJC-UHFFFAOYSA-N

Compound name

1,2-dicyclohexylbenzimidazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 326.19943 Da
Monoisotopic Mass: 4.9
XlogP (predicted)

Profile

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]+	327.206706	179.0
[M+Na]+	349.188648	182.4
[M-H]-	325.192154	184.2
[M+NH4]+	344.233253	191.4
[M+K]+	365.162588	176.8
[M+H-H2O]+	309.196690	168.9
[M+HCOO]-	371.197631	191.3
[M+CH3COO]-	385.213281	187.1
[M+Na-2H]-	347.174096	177.4
[M]+	326.19888142	171.6
[M]-	326.19997858	171.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.