CID 3012676

3-[(n-{[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}alanyl)amino]-4-hydroxybenzoic acid

Structural Information

Molecular Formula
C28H28N4O6
SMILES
CC(C(=O)NC1=C(C=CC(=C1)C(=O)O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C28H28N4O6/c1-16(26(34)31-22-14-18(28(36)37)8-10-24(22)33)29-27(35)17-7-9-23-21(13-17)30-25(19-11-12-38-15-19)32(23)20-5-3-2-4-6-20/h7-16,20,33H,2-6H2,1H3,(H,29,35)(H,31,34)(H,36,37)
InChIKey
JHGFPQDJHOTGQD-UHFFFAOYSA-N
Compound name
3-[2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoylamino]-4-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.20087 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.20815 217.0
[M+Na]+ 539.19009 218.5
[M-H]- 515.19359 226.8
[M+NH4]+ 534.23469 220.2
[M+K]+ 555.16403 216.1
[M+H-H2O]+ 499.19813 207.4
[M+HCOO]- 561.19907 230.5
[M+CH3COO]- 575.21472 222.7
[M+Na-2H]- 537.17554 212.6
[M]+ 516.20032 216.0
[M]- 516.20142 216.0
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.