CID 491224

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

Structural Information

Molecular Formula
C28H27N3O7
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](C4=CC=C(C=C4)OCC(=O)O)C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C28H27N3O7/c32-24(33)16-38-21-9-6-17(7-10-21)25(28(35)36)30-27(34)18-8-11-23-22(14-18)29-26(19-12-13-37-15-19)31(23)20-4-2-1-3-5-20/h6-15,20,25H,1-5,16H2,(H,30,34)(H,32,33)(H,35,36)/t25-/m0/s1
InChIKey
FPCAKDWJYSUIKA-VWLOTQADSA-N
Compound name
(2S)-2-[4-(carboxymethoxy)phenyl]-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.1849 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.19218 215.3
[M+Na]+ 540.17412 216.4
[M-H]- 516.17762 224.6
[M+NH4]+ 535.21872 218.2
[M+K]+ 556.14806 214.6
[M+H-H2O]+ 500.18216 205.6
[M+HCOO]- 562.18310 227.9
[M+CH3COO]- 576.19875 241.0
[M+Na-2H]- 538.15957 210.8
[M]+ 517.18435 215.7
[M]- 517.18545 215.7
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.