CID 490975

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

Structural Information

Molecular Formula
C31H31N3O8
SMILES
COC1=C(C=C(C=C1)C(C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=CC(=C(C=C4)O)C(=O)O)C5CCCCC5)OC
InChI
InChI=1S/C31H31N3O8/c1-41-25-13-10-17(16-26(25)42-2)27(31(39)40)33-29(36)19-8-11-23-22(15-19)32-28(34(23)20-6-4-3-5-7-20)18-9-12-24(35)21(14-18)30(37)38/h8-16,20,27,35H,3-7H2,1-2H3,(H,33,36)(H,37,38)(H,39,40)
InChIKey
UEAKXZXVARXDSQ-UHFFFAOYSA-N
Compound name
5-[5-[[carboxy-(3,4-dimethoxyphenyl)methyl]carbamoyl]-1-cyclohexylbenzimidazol-2-yl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.2111 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.21838 229.8
[M+Na]+ 596.20032 231.0
[M-H]- 572.20382 237.0
[M+NH4]+ 591.24492 229.5
[M+K]+ 612.17426 228.6
[M+H-H2O]+ 556.20836 218.6
[M+HCOO]- 618.20930 239.6
[M+CH3COO]- 632.22495 254.3
[M+Na-2H]- 594.18577 224.5
[M]+ 573.21055 230.4
[M]- 573.21165 230.4
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.