CID 6476713

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

Structural Information

Molecular Formula
C34H38N4O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NCN4CCC(CC4)CC5=CC=C(C=C5)/C=C/C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C34H38N4O4/c39-32(40)13-10-24-6-8-25(9-7-24)20-26-14-17-37(18-15-26)23-35-34(41)27-11-12-31-30(21-27)36-33(28-16-19-42-22-28)38(31)29-4-2-1-3-5-29/h6-13,16,19,21-22,26,29H,1-5,14-15,17-18,20,23H2,(H,35,41)(H,39,40)/b13-10+
InChIKey
TWIVEAPXYMKNDS-JLHYYAGUSA-N
Compound name
(E)-3-[4-[[1-[[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]methyl]piperidin-4-yl]methyl]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.2893 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.29658 234.2
[M+Na]+ 589.27852 233.8
[M-H]- 565.28202 244.6
[M+NH4]+ 584.32312 234.3
[M+K]+ 605.25246 227.6
[M+H-H2O]+ 549.28656 221.4
[M+HCOO]- 611.28750 243.1
[M+CH3COO]- 625.30315 237.4
[M+Na-2H]- 587.26397 226.2
[M]+ 566.28875 229.0
[M]- 566.28985 229.0
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.