CID 6476716

(e)-3-[4-[[4-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-1-piperidyl]methyl]phenyl]prop-2-enoic acid

Structural Information

Molecular Formula
C33H36N4O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4CCN(CC4)CC5=CC=C(C=C5)/C=C/C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C33H36N4O4/c38-31(39)13-10-23-6-8-24(9-7-23)21-36-17-14-27(15-18-36)34-33(40)25-11-12-30-29(20-25)35-32(26-16-19-41-22-26)37(30)28-4-2-1-3-5-28/h6-13,16,19-20,22,27-28H,1-5,14-15,17-18,21H2,(H,34,40)(H,38,39)/b13-10+
InChIKey
WHACCUILOINFGJ-JLHYYAGUSA-N
Compound name
(E)-3-[4-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.2737 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.28098 230.3
[M+Na]+ 575.26292 230.4
[M-H]- 551.26642 240.9
[M+NH4]+ 570.30752 230.9
[M+K]+ 591.23686 224.3
[M+H-H2O]+ 535.27096 217.7
[M+HCOO]- 597.27190 239.5
[M+CH3COO]- 611.28755 233.9
[M+Na-2H]- 573.24837 222.7
[M]+ 552.27315 224.8
[M]- 552.27425 224.8
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.