CID 102438664

3-[(2s,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromen-4-one

Structural Information

Molecular Formula
C21H20O12
SMILES
COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O
InChI
InChI=1S/C21H20O12/c1-30-12-3-7(2-10(25)15(12)26)19-20(33-21-18(29)16(27)13(6-22)32-21)17(28)14-9(24)4-8(23)5-11(14)31-19/h2-5,13,16,18,21-27,29H,6H2,1H3/t13-,16-,18+,21-/m0/s1
InChIKey
PTQHEZAXSFLGFW-IMYKZHQLSA-N
Compound name
3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.0955 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.102776 201.2
[M+Na]+ 487.084718 208.6
[M-H]- 463.088224 206.4
[M+NH4]+ 482.129323 205.1
[M+K]+ 503.058658 209.3
[M+H-H2O]+ 447.092760 193.9
[M+HCOO]- 509.093701 210.9
[M+CH3COO]- 523.109351 226.7
[M+Na-2H]- 485.070166 199.3
[M]+ 464.09495142 207.0
[M]- 464.09604858 207.0
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.