CID 6475464

Ferulic acid 4'-chloroflavon-3-yl ester

Structural Information

Molecular Formula
C25H17ClO6
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC2=C(OC3=CC=CC=C3C2=O)C4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C25H17ClO6/c1-30-21-14-15(6-12-19(21)27)7-13-22(28)32-25-23(29)18-4-2-3-5-20(18)31-24(25)16-8-10-17(26)11-9-16/h2-14,27H,1H3/b13-7+
InChIKey
ZTTSPDJRFRISMV-NTUHNPAUSA-N
Compound name
[2-(4-chlorophenyl)-4-oxochromen-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

448.07138 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.07866 204.5
[M+Na]+ 471.06060 214.4
[M-H]- 447.06410 215.2
[M+NH4]+ 466.10520 213.2
[M+K]+ 487.03454 209.5
[M+H-H2O]+ 431.06864 194.7
[M+HCOO]- 493.06958 219.5
[M+CH3COO]- 507.08523 227.6
[M+Na-2H]- 469.04605 206.6
[M]+ 448.07083 212.6
[M]- 448.07193 212.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.