CID 10137290

Chembl426671

Structural Information

Molecular Formula
C27H26N2O3
SMILES
CC1=CC=C(C=C1)COC2=CC=C(C=C2)C3=NC4=C(N3C5CCCC5)C=CC(=C4)C(=O)O
InChI
InChI=1S/C27H26N2O3/c1-18-6-8-19(9-7-18)17-32-23-13-10-20(11-14-23)26-28-24-16-21(27(30)31)12-15-25(24)29(26)22-4-2-3-5-22/h6-16,22H,2-5,17H2,1H3,(H,30,31)
InChIKey
AGYHKDNHRQUDFM-UHFFFAOYSA-N
Compound name
1-cyclopentyl-2-[4-[(4-methylphenyl)methoxy]phenyl]benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

426.19434 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.20162 203.7
[M+Na]+ 449.18356 210.3
[M-H]- 425.18706 214.2
[M+NH4]+ 444.22816 213.9
[M+K]+ 465.15750 203.5
[M+H-H2O]+ 409.19160 193.2
[M+HCOO]- 471.19254 221.4
[M+CH3COO]- 485.20819 212.4
[M+Na-2H]- 447.16901 200.3
[M]+ 426.19379 204.8
[M]- 426.19489 204.8
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