CID 490849

4-[[4-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]cyclohexyl]amino]-2-methylene-4-oxo-butanoic acid

Structural Information

Molecular Formula
C29H34N4O5
SMILES
C=C(CC(=O)NC1CCC(CC1)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5)C(=O)O
InChI
InChI=1S/C29H34N4O5/c1-18(29(36)37)15-26(34)30-21-8-10-22(11-9-21)31-28(35)19-7-12-25-24(16-19)32-27(20-13-14-38-17-20)33(25)23-5-3-2-4-6-23/h7,12-14,16-17,21-23H,1-6,8-11,15H2,(H,30,34)(H,31,35)(H,36,37)
InChIKey
FXBAQWQKBNKGEZ-UHFFFAOYSA-N
Compound name
4-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclohexyl]amino]-2-methylidene-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.2529 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.26018 220.2
[M+Na]+ 541.24212 218.6
[M-H]- 517.24562 229.2
[M+NH4]+ 536.28672 223.5
[M+K]+ 557.21606 215.4
[M+H-H2O]+ 501.25016 210.2
[M+HCOO]- 563.25110 230.7
[M+CH3COO]- 577.26675 246.7
[M+Na-2H]- 539.22757 213.1
[M]+ 518.25235 214.5
[M]- 518.25345 214.5
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.