CID 490940

3-[1-cyclohexyl-5-[[1-(3,4-dimethoxyphenyl)-2-hydroxy-2-oxo-ethyl]carbamoyl]benzimidazol-2-yl]benzoic acid

Structural Information

Molecular Formula
C31H31N3O7
SMILES
COC1=C(C=C(C=C1)C(C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=CC(=CC=C4)C(=O)O)C5CCCCC5)OC
InChI
InChI=1S/C31H31N3O7/c1-40-25-14-12-18(17-26(25)41-2)27(31(38)39)33-29(35)20-11-13-24-23(16-20)32-28(34(24)22-9-4-3-5-10-22)19-7-6-8-21(15-19)30(36)37/h6-8,11-17,22,27H,3-5,9-10H2,1-2H3,(H,33,35)(H,36,37)(H,38,39)
InChIKey
RALOWUKOWITCSC-UHFFFAOYSA-N
Compound name
3-[5-[[carboxy-(3,4-dimethoxyphenyl)methyl]carbamoyl]-1-cyclohexylbenzimidazol-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.2162 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.22348 228.0
[M+Na]+ 580.20542 229.2
[M-H]- 556.20892 236.1
[M+NH4]+ 575.25002 228.9
[M+K]+ 596.17936 226.2
[M+H-H2O]+ 540.21346 216.3
[M+HCOO]- 602.21440 239.2
[M+CH3COO]- 616.23005 252.2
[M+Na-2H]- 578.19087 223.2
[M]+ 557.21565 228.4
[M]- 557.21675 228.4
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.