CID 490833

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

Structural Information

Molecular Formula
C32H35N5O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4CCC(CC4)NC(=O)NC5=CC=CC(=C5)C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C32H35N5O5/c38-30(33-23-10-12-24(13-11-23)34-32(41)35-25-6-4-5-21(17-25)31(39)40)20-9-14-28-27(18-20)36-29(22-15-16-42-19-22)37(28)26-7-2-1-3-8-26/h4-6,9,14-19,23-24,26H,1-3,7-8,10-13H2,(H,33,38)(H,39,40)(H2,34,35,41)
InChIKey
QEGHABJGGMEKNL-UHFFFAOYSA-N
Compound name
3-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclohexyl]carbamoylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.2638 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.27108 225.0
[M+Na]+ 592.25302 223.1
[M-H]- 568.25652 237.2
[M+NH4]+ 587.29762 225.7
[M+K]+ 608.22696 219.9
[M+H-H2O]+ 552.26106 213.7
[M+HCOO]- 614.26200 237.4
[M+CH3COO]- 628.27765 228.8
[M+Na-2H]- 590.23847 220.5
[M]+ 569.26325 218.9
[M]- 569.26435 218.9
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.