CID 44258638

5,6,7,3',4'-pentahydroxy-8-methoxyflavone 7-apioside

Structural Information

Molecular Formula
C21H20O12
SMILES
COC1=C2C(=C(C(=C1O[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)C(=O)C=C(O2)C4=CC(=C(C=C4)O)O
InChI
InChI=1S/C21H20O12/c1-30-18-16-13(11(25)5-12(32-16)8-2-3-9(23)10(24)4-8)14(26)15(27)17(18)33-20-19(28)21(29,6-22)7-31-20/h2-5,19-20,22-24,26-29H,6-7H2,1H3/t19-,20-,21+/m0/s1
InChIKey
IXFAKKDXPKSFDT-PCCBWWKXSA-N
Compound name
7-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-8-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.0955 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.10278 200.0
[M+Na]+ 487.08472 207.9
[M-H]- 463.08822 205.2
[M+NH4]+ 482.12932 205.9
[M+K]+ 503.05866 208.7
[M+H-H2O]+ 447.09276 193.4
[M+HCOO]- 509.09370 209.8
[M+CH3COO]- 523.10935 224.5
[M+Na-2H]- 485.07017 200.6
[M]+ 464.09495 206.1
[M]- 464.09605 206.1
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.