CID 476572

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

Structural Information

Molecular Formula
C24H16Cl2O7
SMILES
COC1=CC(=CC(=C1O)OC)C(=O)OC2=C(OC3=CC=CC=C3C2=O)C4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C24H16Cl2O7/c1-30-18-10-13(11-19(31-2)21(18)28)24(29)33-23-20(27)14-5-3-4-6-17(14)32-22(23)12-7-8-15(25)16(26)9-12/h3-11,28H,1-2H3
InChIKey
SUODXQNTQFNPOK-UHFFFAOYSA-N
Compound name
[2-(3,4-dichlorophenyl)-4-oxochromen-3-yl] 4-hydroxy-3,5-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

486.0273 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.03458 207.0
[M+Na]+ 509.01652 218.7
[M-H]- 485.02002 217.9
[M+NH4]+ 504.06112 215.3
[M+K]+ 524.99046 215.2
[M+H-H2O]+ 469.02456 198.3
[M+HCOO]- 531.02550 217.4
[M+CH3COO]- 545.04115 234.6
[M+Na-2H]- 507.00197 208.0
[M]+ 486.02675 219.5
[M]- 486.02785 219.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.