CID 490848

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

Structural Information

Molecular Formula
C28H34N4O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4CCC(CC4)NC(=O)CCC(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C28H34N4O5/c33-25(12-13-26(34)35)29-20-7-9-21(10-8-20)30-28(36)18-6-11-24-23(16-18)31-27(19-14-15-37-17-19)32(24)22-4-2-1-3-5-22/h6,11,14-17,20-22H,1-5,7-10,12-13H2,(H,29,33)(H,30,36)(H,34,35)
InChIKey
MANKJECNKJLPQL-UHFFFAOYSA-N
Compound name
4-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclohexyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.25293 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.26021 216.4
[M+Na]+ 529.24215 215.3
[M-H]- 505.24565 225.4
[M+NH4]+ 524.28675 220.3
[M+K]+ 545.21609 212.2
[M+H-H2O]+ 489.25019 206.1
[M+HCOO]- 551.25113 228.0
[M+CH3COO]- 565.26678 221.1
[M+Na-2H]- 527.22760 210.8
[M]+ 506.25238 211.6
[M]- 506.25348 211.6
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.