CID 491279

3-[4-(carboxymethyloxy)-2,6-dimethyl-phenyl]-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]propanoic acid

Structural Information

Molecular Formula
C31H33N3O7
SMILES
CC1=CC(=CC(=C1CC(C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5)C)OCC(=O)O
InChI
InChI=1S/C31H33N3O7/c1-18-12-23(41-17-28(35)36)13-19(2)24(18)15-26(31(38)39)33-30(37)20-8-9-27-25(14-20)32-29(21-10-11-40-16-21)34(27)22-6-4-3-5-7-22/h8-14,16,22,26H,3-7,15,17H2,1-2H3,(H,33,37)(H,35,36)(H,38,39)
InChIKey
QDBUGZFUHAUGSH-UHFFFAOYSA-N
Compound name
3-[4-(carboxymethoxy)-2,6-dimethylphenyl]-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

559.2319 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.23918 230.1
[M+Na]+ 582.22112 231.5
[M-H]- 558.22462 239.7
[M+NH4]+ 577.26572 231.8
[M+K]+ 598.19506 229.4
[M+H-H2O]+ 542.22916 220.5
[M+HCOO]- 604.23010 241.6
[M+CH3COO]- 618.24575 252.2
[M+Na-2H]- 580.20657 222.8
[M]+ 559.23135 232.3
[M]- 559.23245 232.3
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.