CID 6479943

(2e)-3-(4-{[cyclohexyl({[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)acetyl]amino}phenyl)acrylic acid

Structural Information

Molecular Formula
C35H38N4O5
SMILES
C1CCC(CC1)C(C(=O)NC2=CC=C(C=C2)/C=C/C(=O)O)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6
InChI
InChI=1S/C35H38N4O5/c40-31(41)18-13-23-11-15-27(16-12-23)36-35(43)32(24-7-3-1-4-8-24)38-34(42)25-14-17-30-29(21-25)37-33(26-19-20-44-22-26)39(30)28-9-5-2-6-10-28/h11-22,24,28,32H,1-10H2,(H,36,43)(H,38,42)(H,40,41)/b18-13+
InChIKey
HNSYZPNKFFGGLO-QGOAFFKASA-N
Compound name
(E)-3-[4-[[2-cyclohexyl-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]acetyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.28424 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.29152 234.9
[M+Na]+ 617.27346 231.5
[M-H]- 593.27696 246.2
[M+NH4]+ 612.31806 234.3
[M+K]+ 633.24740 227.6
[M+H-H2O]+ 577.28150 223.4
[M+HCOO]- 639.28244 244.3
[M+CH3COO]- 653.29809 237.4
[M+Na-2H]- 615.25891 227.3
[M]+ 594.28369 228.4
[M]- 594.28479 228.4
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.