CID 491226

2-[4-[(2s)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-hydroxy-3-oxo-propyl]phenoxy]-2-methyl-propanoic acid

Structural Information

Molecular Formula
C31H33N3O7
SMILES
CC(C)(C(=O)O)OC1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C31H33N3O7/c1-31(2,30(38)39)41-23-11-8-19(9-12-23)16-25(29(36)37)33-28(35)20-10-13-26-24(17-20)32-27(21-14-15-40-18-21)34(26)22-6-4-3-5-7-22/h8-15,17-18,22,25H,3-7,16H2,1-2H3,(H,33,35)(H,36,37)(H,38,39)/t25-/m0/s1
InChIKey
VWQIDNQCGQXDQI-VWLOTQADSA-N
Compound name
2-[4-[(2S)-2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.2319 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.23918 226.9
[M+Na]+ 582.22112 226.7
[M-H]- 558.22462 235.9
[M+NH4]+ 577.26572 228.1
[M+K]+ 598.19506 225.5
[M+H-H2O]+ 542.22916 217.7
[M+HCOO]- 604.23010 236.8
[M+CH3COO]- 618.24575 249.8
[M+Na-2H]- 580.20657 222.7
[M]+ 559.23135 227.8
[M]- 559.23245 227.8
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.