CID 476581

Gallic acid 4'-chloroflavon-3-yl ester

Structural Information

Molecular Formula
C22H13ClO7
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(O2)C3=CC=C(C=C3)Cl)OC(=O)C4=CC(=C(C(=C4)O)O)O
InChI
InChI=1S/C22H13ClO7/c23-13-7-5-11(6-8-13)20-21(18(26)14-3-1-2-4-17(14)29-20)30-22(28)12-9-15(24)19(27)16(25)10-12/h1-10,24-25,27H
InChIKey
GBHTWRHYYTUJRI-UHFFFAOYSA-N
Compound name
[2-(4-chlorophenyl)-4-oxochromen-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

424.03497 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.04225 193.6
[M+Na]+ 447.02419 204.1
[M-H]- 423.02769 202.6
[M+NH4]+ 442.06879 202.1
[M+K]+ 462.99813 200.1
[M+H-H2O]+ 407.03223 185.1
[M+HCOO]- 469.03317 206.6
[M+CH3COO]- 483.04882 203.8
[M+Na-2H]- 445.00964 196.1
[M]+ 424.03442 200.0
[M]- 424.03552 200.0
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.