CID 491100

2-(3-carboxyphenyl)-1-cyclohexyl-benzimidazole-5-carboxylic acid

Structural Information

Molecular Formula
C21H20N2O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC(=CC=C4)C(=O)O
InChI
InChI=1S/C21H20N2O4/c24-20(25)14-6-4-5-13(11-14)19-22-17-12-15(21(26)27)9-10-18(17)23(19)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8H2,(H,24,25)(H,26,27)
InChIKey
GGLFJOFZPOCLRE-UHFFFAOYSA-N
Compound name
2-(3-carboxyphenyl)-1-cyclohexylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.1423 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.14958 184.5
[M+Na]+ 387.13152 190.4
[M-H]- 363.13502 190.0
[M+NH4]+ 382.17612 194.8
[M+K]+ 403.10546 184.9
[M+H-H2O]+ 347.13956 175.0
[M+HCOO]- 409.14050 198.7
[M+CH3COO]- 423.15615 193.1
[M+Na-2H]- 385.11697 183.7
[M]+ 364.14175 182.0
[M]- 364.14285 182.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.