CID 15956743

Chembl205029

Structural Information

Molecular Formula
C25H23N3O3
SMILES
C1CCC(C1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC=C(C=C4)OCC5=CC=NC=C5
InChI
InChI=1S/C25H23N3O3/c29-25(30)19-7-10-23-22(15-19)27-24(28(23)20-3-1-2-4-20)18-5-8-21(9-6-18)31-16-17-11-13-26-14-12-17/h5-15,20H,1-4,16H2,(H,29,30)
InChIKey
KRXUXBXQLBDZGM-UHFFFAOYSA-N
Compound name
1-cyclopentyl-2-[4-(pyridin-4-ylmethoxy)phenyl]benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

413.17395 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.18123 197.7
[M+Na]+ 436.16317 204.2
[M-H]- 412.16667 206.8
[M+NH4]+ 431.20777 206.7
[M+K]+ 452.13711 197.6
[M+H-H2O]+ 396.17121 186.4
[M+HCOO]- 458.17215 214.7
[M+CH3COO]- 472.18780 206.2
[M+Na-2H]- 434.14862 196.0
[M]+ 413.17340 198.1
[M]- 413.17450 198.1
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