CID 491261

3-[4-(carboxymethyloxy)-3-chloro-phenyl]-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid

Structural Information

Molecular Formula
C29H28ClN3O7
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(CC4=CC(=C(C=C4)OCC(=O)O)Cl)C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C29H28ClN3O7/c30-21-12-17(6-9-25(21)40-16-26(34)35)13-23(29(37)38)32-28(36)18-7-8-24-22(14-18)31-27(19-10-11-39-15-19)33(24)20-4-2-1-3-5-20/h6-12,14-15,20,23H,1-5,13,16H2,(H,32,36)(H,34,35)(H,37,38)
InChIKey
FYKPJYWJHJMUDI-UHFFFAOYSA-N
Compound name
3-[4-(carboxymethoxy)-3-chlorophenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

565.16156 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.16884 226.8
[M+Na]+ 588.15078 229.1
[M-H]- 564.15428 236.3
[M+NH4]+ 583.19538 229.1
[M+K]+ 604.12472 226.1
[M+H-H2O]+ 548.15882 217.6
[M+HCOO]- 610.15976 234.6
[M+CH3COO]- 624.17541 248.3
[M+Na-2H]- 586.13623 220.8
[M]+ 565.16101 230.7
[M]- 565.16211 230.7
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.