CID 476564

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

Structural Information

Molecular Formula
C26H18Cl2O8
SMILES
CC(=O)OC1=C(C=C(C=C1OC)C(=O)OC2=C(OC3=CC=CC=C3C2=O)C4=CC(=C(C=C4)Cl)Cl)OC
InChI
InChI=1S/C26H18Cl2O8/c1-13(29)34-24-20(32-2)11-15(12-21(24)33-3)26(31)36-25-22(30)16-6-4-5-7-19(16)35-23(25)14-8-9-17(27)18(28)10-14/h4-12H,1-3H3
InChIKey
FXTJLOZAUBZJKE-UHFFFAOYSA-N
Compound name
[2-(3,4-dichlorophenyl)-4-oxochromen-3-yl] 4-acetyloxy-3,5-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

528.0379 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.04518 215.9
[M+Na]+ 551.02712 226.8
[M-H]- 527.03062 228.0
[M+NH4]+ 546.07172 223.0
[M+K]+ 567.00106 224.7
[M+H-H2O]+ 511.03516 206.7
[M+HCOO]- 573.03610 226.5
[M+CH3COO]- 587.05175 244.1
[M+Na-2H]- 549.01257 215.6
[M]+ 528.03735 230.9
[M]- 528.03845 230.9
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.