CID 6475465

Ferulic acid 3'-4'-dichloroflavon-3-yl ester

Structural Information

Molecular Formula
C25H16Cl2O6
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC2=C(OC3=CC=CC=C3C2=O)C4=CC(=C(C=C4)Cl)Cl)O
InChI
InChI=1S/C25H16Cl2O6/c1-31-21-12-14(6-10-19(21)28)7-11-22(29)33-25-23(30)16-4-2-3-5-20(16)32-24(25)15-8-9-17(26)18(27)13-15/h2-13,28H,1H3/b11-7+
InChIKey
VQHHRTJGHRGXLL-YRNVUSSQSA-N
Compound name
[2-(3,4-dichlorophenyl)-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

482.03238 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.03966 209.0
[M+Na]+ 505.02160 220.2
[M-H]- 481.02510 219.3
[M+NH4]+ 500.06620 217.3
[M+K]+ 520.99554 214.7
[M+H-H2O]+ 465.02964 200.2
[M+HCOO]- 527.03058 219.1
[M+CH3COO]- 541.04623 232.6
[M+Na-2H]- 503.00705 209.8
[M]+ 482.03183 219.2
[M]- 482.03293 219.2
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.