CID 6475460

Acetylferulic acid 4'-chloroflavon-3-yl ester

Structural Information

Molecular Formula
C27H19ClO7
SMILES
CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)OC2=C(OC3=CC=CC=C3C2=O)C4=CC=C(C=C4)Cl)OC
InChI
InChI=1S/C27H19ClO7/c1-16(29)33-22-13-7-17(15-23(22)32-2)8-14-24(30)35-27-25(31)20-5-3-4-6-21(20)34-26(27)18-9-11-19(28)12-10-18/h3-15H,1-2H3/b14-8+
InChIKey
GERQXYZWWRVBHF-RIYZIHGNSA-N
Compound name
[2-(4-chlorophenyl)-4-oxochromen-3-yl] (E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

490.08194 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.08922 214.4
[M+Na]+ 513.07116 223.5
[M-H]- 489.07466 226.1
[M+NH4]+ 508.11576 221.7
[M+K]+ 529.04510 219.9
[M+H-H2O]+ 473.07920 203.9
[M+HCOO]- 535.08014 229.5
[M+CH3COO]- 549.09579 237.3
[M+Na-2H]- 511.05661 214.9
[M]+ 490.08139 224.9
[M]- 490.08249 224.9
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.