CID 3012699

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

Structural Information

Molecular Formula
C35H34N4O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4(CCCC4)C(=O)NC5=CC=C(C=C5)C6=CC=C(O6)C(=O)O)N=C2C7=COC=C7
InChI
InChI=1S/C35H34N4O6/c40-32(23-10-13-28-27(20-23)37-31(24-16-19-44-21-24)39(28)26-6-2-1-3-7-26)38-35(17-4-5-18-35)34(43)36-25-11-8-22(9-12-25)29-14-15-30(45-29)33(41)42/h8-16,19-21,26H,1-7,17-18H2,(H,36,43)(H,38,40)(H,41,42)
InChIKey
RPBPBEPENZDWRO-UHFFFAOYSA-N
Compound name
5-[4-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.24786 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.25514 226.7
[M+Na]+ 629.23708 227.7
[M-H]- 605.24058 245.3
[M+NH4]+ 624.28168 230.6
[M+K]+ 645.21102 227.0
[M+H-H2O]+ 589.24512 219.5
[M+HCOO]- 651.24606 242.1
[M+CH3COO]- 665.26171 233.0
[M+Na-2H]- 627.22253 219.5
[M]+ 606.24731 227.2
[M]- 606.24841 227.2
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.