CID 6476714

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

Structural Information

Molecular Formula
C34H38N4O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4CCC(CC4)NCC5=CC=C(C=C5)/C=C/C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C34H38N4O4/c39-32(40)17-10-23-6-8-24(9-7-23)21-35-27-12-14-28(15-13-27)36-34(41)25-11-16-31-30(20-25)37-33(26-18-19-42-22-26)38(31)29-4-2-1-3-5-29/h6-11,16-20,22,27-29,35H,1-5,12-15,21H2,(H,36,41)(H,39,40)/b17-10+
InChIKey
HSFPXZINDNXWEK-LICLKQGHSA-N
Compound name
(E)-3-[4-[[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclohexyl]amino]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

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.29658 231.5
[M+Na]+ 589.27852 230.3
[M-H]- 565.28202 243.1
[M+NH4]+ 584.32312 232.7
[M+K]+ 605.25246 224.6
[M+H-H2O]+ 549.28656 219.5
[M+HCOO]- 611.28750 242.8
[M+CH3COO]- 625.30315 235.0
[M+Na-2H]- 587.26397 225.0
[M]+ 566.28875 225.5
[M]- 566.28985 225.5
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.