CID 491264

Schembl5115411

Structural Information

Molecular Formula
C28H27N3O7
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(CC4=CC(=C(C=C4)O)C(=O)O)C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C28H27N3O7/c32-24-9-6-16(12-20(24)27(34)35)13-22(28(36)37)30-26(33)17-7-8-23-21(14-17)29-25(18-10-11-38-15-18)31(23)19-4-2-1-3-5-19/h6-12,14-15,19,22,32H,1-5,13H2,(H,30,33)(H,34,35)(H,36,37)
InChIKey
KMWYREZFGZGSQA-UHFFFAOYSA-N
Compound name
5-[2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

517.1849 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.19218 215.9
[M+Na]+ 540.17412 217.4
[M-H]- 516.17762 224.4
[M+NH4]+ 535.21872 218.5
[M+K]+ 556.14806 215.1
[M+H-H2O]+ 500.18216 206.8
[M+HCOO]- 562.18310 227.0
[M+CH3COO]- 576.19875 240.7
[M+Na-2H]- 538.15957 210.5
[M]+ 517.18435 215.2
[M]- 517.18545 215.2
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.