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]+ 465.10278 201.2
[M+Na]+ 487.08472 208.6
[M-H]- 463.08822 206.4
[M+NH4]+ 482.12932 205.1
[M+K]+ 503.05866 209.3
[M+H-H2O]+ 447.09276 193.9
[M+HCOO]- 509.09370 210.9
[M+CH3COO]- 523.10935 226.7
[M+Na-2H]- 485.07017 199.3
[M]+ 464.09495 207.0
[M]- 464.09605 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.