CID 3012665

2-chloro-4-({[1-({[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)cyclopentyl]carbonyl}amino)benzoic acid

Structural Information

Molecular Formula
C31H31ClN4O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4(CCCC4)C(=O)NC5=CC(=C(C=C5)C(=O)O)Cl)N=C2C6=COC=C6
InChI
InChI=1S/C31H31ClN4O5/c32-24-17-21(9-10-23(24)29(38)39)33-30(40)31(13-4-5-14-31)35-28(37)19-8-11-26-25(16-19)34-27(20-12-15-41-18-20)36(26)22-6-2-1-3-7-22/h8-12,15-18,22H,1-7,13-14H2,(H,33,40)(H,35,37)(H,38,39)
InChIKey
FWRGEHDKJRGZFK-UHFFFAOYSA-N
Compound name
2-chloro-4-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.1983 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.20558 229.5
[M+Na]+ 597.18752 231.7
[M-H]- 573.19102 243.3
[M+NH4]+ 592.23212 235.5
[M+K]+ 613.16146 227.7
[M+H-H2O]+ 557.19556 220.5
[M+HCOO]- 619.19650 239.3
[M+CH3COO]- 633.21215 235.1
[M+Na-2H]- 595.17297 222.8
[M]+ 574.19775 229.3
[M]- 574.19885 229.3
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.