PubChemLite - Diacetylcaffeic acid 3',4'-dichloroflavon-3-yl ester (C28H18Cl2O8)

Structural Information

Molecular Formula

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)Cl)OC(=O)C

InChI

InChI=1S/C28H18Cl2O8/c1-15(31)35-23-11-7-17(13-24(23)36-16(2)32)8-12-25(33)38-28-26(34)19-5-3-4-6-22(19)37-27(28)18-9-10-20(29)21(30)14-18/h3-14H,1-2H3/b12-8+

InChIKey

ZKXDHTPUPWAWDX-XYOKQWHBSA-N

Compound name

[2-(3,4-dichlorophenyl)-4-oxochromen-3-yl] (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	553.04518	222.0
[M+Na]+	575.02712	231.6
[M-H]-	551.03062	233.5
[M+NH4]+	570.07172	227.7
[M+K]+	591.00106	228.4
[M+H-H2O]+	535.03516	212.7
[M+HCOO]-	597.03610	231.5
[M+CH3COO]-	611.05175	246.9
[M+Na-2H]-	573.01257	220.5
[M]+	552.03735	235.3
[M]-	552.03845	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.04518

222.0

[M+Na]+

575.02712

231.6

[M-H]-

551.03062

233.5

[M+NH4]+

570.07172

227.7

[M+K]+

591.00106

228.4

[M+H-H2O]+

535.03516

212.7

[M+HCOO]-

597.03610

231.5

[M+CH3COO]-

611.05175

246.9

[M+Na-2H]-

573.01257

220.5

[M]+

552.03735

235.3

[M]-

552.03845

235.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Diacetylcaffeic acid 3',4'-dichloroflavon-3-yl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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