CID 21676216

3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2s,3r,4r,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one

Structural Information

Molecular Formula
C21H20O11
SMILES
C1=CC(=C(C=C1C2=COC3=C(C2=O)C(=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C21H20O11/c22-5-13-17(28)18(29)19(30)21(32-13)15-12(26)4-11(25)14-16(27)8(6-31-20(14)15)7-1-2-9(23)10(24)3-7/h1-4,6,13,17-19,21-26,28-30H,5H2/t13-,17-,18+,19-,21+/m1/s1
InChIKey
FONGWVNORDOJFQ-FFYOZGDPSA-N
Compound name
3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.10056 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.10784 203.2
[M+Na]+ 471.08978 210.1
[M-H]- 447.09328 206.6
[M+NH4]+ 466.13438 205.3
[M+K]+ 487.06372 209.6
[M+H-H2O]+ 431.09782 194.2
[M+HCOO]- 493.09876 209.1
[M+CH3COO]- 507.11441 223.9
[M+Na-2H]- 469.07523 201.5
[M]+ 448.10001 203.9
[M]- 448.10111 203.9
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.