CID 131752278

3,3',5,5'-tetrahydroxy-6,7-methyleneoxy-4'-methoxyflavone 3-glucuronide

Structural Information

Molecular Formula
C23H20O15
SMILES
COC1=C(C=C(C=C1O)C2=C(C(=O)C3=C(C4=C(C=C3O2)OCO4)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)O
InChI
InChI=1S/C23H20O15/c1-33-18-7(24)2-6(3-8(18)25)17-20(37-23-16(30)14(28)15(29)21(38-23)22(31)32)13(27)11-9(36-17)4-10-19(12(11)26)35-5-34-10/h2-4,14-16,21,23-26,28-30H,5H2,1H3,(H,31,32)
InChIKey
VJOUKMWDFSQKRA-UHFFFAOYSA-N
Compound name
6-[[6-(3,5-dihydroxy-4-methoxyphenyl)-9-hydroxy-8-oxo-[1,3]dioxolo[4,5-g]chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

536.0802 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.08748 226.9
[M+Na]+ 559.06942 229.4
[M-H]- 535.07292 224.0
[M+NH4]+ 554.11402 228.7
[M+K]+ 575.04336 231.0
[M+H-H2O]+ 519.07746 221.8
[M+HCOO]- 581.07840 230.7
[M+CH3COO]- 595.09405 234.9
[M+Na-2H]- 557.05487 245.4
[M]+ 536.07965 236.8
[M]- 536.08075 236.8
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.