CID 10275979

Chembl383513

Structural Information

Molecular Formula
C29H30N2O3
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC=C(C=C4)OCCCC5=CC=CC=C5
InChI
InChI=1S/C29H30N2O3/c32-29(33)23-15-18-27-26(20-23)30-28(31(27)24-11-5-2-6-12-24)22-13-16-25(17-14-22)34-19-7-10-21-8-3-1-4-9-21/h1,3-4,8-9,13-18,20,24H,2,5-7,10-12,19H2,(H,32,33)
InChIKey
GOWXSVLQVCKWGD-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

454.22565 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.23293 212.2
[M+Na]+ 477.21487 216.1
[M-H]- 453.21837 220.7
[M+NH4]+ 472.25947 218.7
[M+K]+ 493.18881 208.5
[M+H-H2O]+ 437.22291 199.5
[M+HCOO]- 499.22385 226.6
[M+CH3COO]- 513.23950 218.7
[M+Na-2H]- 475.20032 210.4
[M]+ 454.22510 210.7
[M]- 454.22620 210.7
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