CID 6479946

Ethyl (2e)-3-[4-({[1-({[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)cyclopentyl]carbonyl}amino)phenyl]acrylate

Structural Information

Molecular Formula
C35H38N4O5
SMILES
CCOC(=O)/C=C/C1=CC=C(C=C1)NC(=O)C2(CCCC2)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6
InChI
InChI=1S/C35H38N4O5/c1-2-44-31(40)17-12-24-10-14-27(15-11-24)36-34(42)35(19-6-7-20-35)38-33(41)25-13-16-30-29(22-25)37-32(26-18-21-43-23-26)39(30)28-8-4-3-5-9-28/h10-18,21-23,28H,2-9,19-20H2,1H3,(H,36,42)(H,38,41)/b17-12+
InChIKey
SNKABJYPNRCCFL-SFQUDFHCSA-N
Compound name
ethyl (E)-3-[4-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.28424 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.29152 236.7
[M+Na]+ 617.27346 236.2
[M-H]- 593.27696 250.8
[M+NH4]+ 612.31806 241.2
[M+K]+ 633.24740 232.8
[M+H-H2O]+ 577.28150 226.4
[M+HCOO]- 639.28244 251.1
[M+CH3COO]- 653.29809 241.4
[M+Na-2H]- 615.25891 229.5
[M]+ 594.28369 235.2
[M]- 594.28479 235.2
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.