CID 476582

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

Structural Information

Molecular Formula
C22H12Cl2O7
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(O2)C3=CC(=C(C=C3)Cl)Cl)OC(=O)C4=CC(=C(C(=C4)O)O)O
InChI
InChI=1S/C22H12Cl2O7/c23-13-6-5-10(7-14(13)24)20-21(18(27)12-3-1-2-4-17(12)30-20)31-22(29)11-8-15(25)19(28)16(26)9-11/h1-9,25-26,28H
InChIKey
XKBBYCQDJWEILX-UHFFFAOYSA-N
Compound name
[2-(3,4-dichlorophenyl)-4-oxochromen-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

457.996 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.00328 197.2
[M+Na]+ 480.98522 209.0
[M-H]- 456.98872 206.0
[M+NH4]+ 476.02982 205.4
[M+K]+ 496.95916 204.5
[M+H-H2O]+ 440.99326 189.9
[M+HCOO]- 502.99420 205.6
[M+CH3COO]- 517.00985 207.2
[M+Na-2H]- 478.97067 198.7
[M]+ 457.99545 206.0
[M]- 457.99655 206.0
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.