CID 14134114

3,5,7,4'-tetrahydroxy-8-c-(3-methylsuccinoyl)flavone

Structural Information

Molecular Formula
C20H16O9
SMILES
CC(CC(=O)C1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)O)C(=O)O
InChI
InChI=1S/C20H16O9/c1-8(20(27)28)6-11(22)14-12(23)7-13(24)15-16(25)17(26)18(29-19(14)15)9-2-4-10(21)5-3-9/h2-5,7-8,21,23-24,26H,6H2,1H3,(H,27,28)
InChIKey
YTHNLQXRJHZHMM-UHFFFAOYSA-N
Compound name
2-methyl-4-oxo-4-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.07944 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.08672 186.9
[M+Na]+ 423.06866 194.3
[M-H]- 399.07216 189.9
[M+NH4]+ 418.11326 193.9
[M+K]+ 439.04260 193.0
[M+H-H2O]+ 383.07670 179.2
[M+HCOO]- 445.07764 199.2
[M+CH3COO]- 459.09329 217.3
[M+Na-2H]- 421.05411 185.9
[M]+ 400.07889 190.3
[M]- 400.07999 190.3
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.