CID 491098

Chembl379677

Structural Information

Molecular Formula
C27H26N2O3
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC=C(C=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C27H26N2O3/c30-27(31)21-13-16-25-24(17-21)28-26(29(25)22-9-5-2-6-10-22)20-11-14-23(15-12-20)32-18-19-7-3-1-4-8-19/h1,3-4,7-8,11-17,22H,2,5-6,9-10,18H2,(H,30,31)
InChIKey
GWCTUYUNVJTNJR-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

296
Patents

426.19434 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.20162 205.9
[M+Na]+ 449.18356 221.7
[M+NH4]+ 444.22816 213.3
[M+K]+ 465.15750 214.2
[M-H]- 425.18706 213.3
[M+Na-2H]- 447.16901 215.6
[M]+ 426.19379 210.3
[M]- 426.19489 210.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe