CID 491250

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

Structural Information

Molecular Formula
C31H33N3O7
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)OCCCC(=O)O)C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C31H33N3O7/c35-28(36)7-4-15-41-24-11-8-20(9-12-24)17-26(31(38)39)33-30(37)21-10-13-27-25(18-21)32-29(22-14-16-40-19-22)34(27)23-5-2-1-3-6-23/h8-14,16,18-19,23,26H,1-7,15,17H2,(H,33,37)(H,35,36)(H,38,39)/t26-/m0/s1
InChIKey
RXRNAIXFXLINPT-SANMLTNESA-N
Compound name
4-[4-[(2S)-2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]phenoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.2319 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.23918 227.7
[M+Na]+ 582.22112 227.3
[M-H]- 558.22462 236.4
[M+NH4]+ 577.26572 228.8
[M+K]+ 598.19506 225.1
[M+H-H2O]+ 542.22916 217.5
[M+HCOO]- 604.23010 239.2
[M+CH3COO]- 618.24575 249.3
[M+Na-2H]- 580.20657 221.8
[M]+ 559.23135 229.0
[M]- 559.23245 229.0
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.