CID 490900

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

Structural Information

Molecular Formula
C31H34N4O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4CCCN(C4)CC5=CC(=CC=C5)C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C31H34N4O4/c36-30(32-25-8-5-14-34(19-25)18-21-6-4-7-23(16-21)31(37)38)22-11-12-28-27(17-22)33-29(24-13-15-39-20-24)35(28)26-9-2-1-3-10-26/h4,6-7,11-13,15-17,20,25-26H,1-3,5,8-10,14,18-19H2,(H,32,36)(H,37,38)
InChIKey
TXEGBIUJFMLKHE-UHFFFAOYSA-N
Compound name
3-[[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.258 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.26528 222.1
[M+Na]+ 549.24722 222.9
[M-H]- 525.25072 233.2
[M+NH4]+ 544.29182 223.9
[M+K]+ 565.22116 217.6
[M+H-H2O]+ 509.25526 209.9
[M+HCOO]- 571.25620 232.0
[M+CH3COO]- 585.27185 226.6
[M+Na-2H]- 547.23267 215.6
[M]+ 526.25745 216.9
[M]- 526.25855 216.9
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.