CID 490898

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

Structural Information

Molecular Formula
C32H36N4O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4CCCC(C4)NCC5=CC(=CC=C5)C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C32H36N4O4/c37-31(34-26-9-5-8-25(18-26)33-19-21-6-4-7-23(16-21)32(38)39)22-12-13-29-28(17-22)35-30(24-14-15-40-20-24)36(29)27-10-2-1-3-11-27/h4,6-7,12-17,20,25-27,33H,1-3,5,8-11,18-19H2,(H,34,37)(H,38,39)
InChIKey
ZNPPOKQJQHTJDP-UHFFFAOYSA-N
Compound name
3-[[[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclohexyl]amino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.2737 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.28098 223.3
[M+Na]+ 563.26292 222.8
[M-H]- 539.26642 235.4
[M+NH4]+ 558.30752 225.6
[M+K]+ 579.23686 217.9
[M+H-H2O]+ 523.27096 211.7
[M+HCOO]- 585.27190 235.3
[M+CH3COO]- 599.28755 227.7
[M+Na-2H]- 561.24837 217.8
[M]+ 540.27315 217.6
[M]- 540.27425 217.6
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.