CID 163105325

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

Structural Information

Molecular Formula
C21H20O13
SMILES
C1=C(C(=C(C(=C1O)O)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
InChI
InChI=1S/C21H20O13/c22-4-11-17(29)19(31)20(32)21(34-11)13-6(24)3-9-12(18(13)30)5(23)2-10(33-9)14-15(27)7(25)1-8(26)16(14)28/h1-3,11,17,19-22,24-32H,4H2/t11-,17-,19+,20-,21+/m1/s1
InChIKey
OAIHXYJZSSASMS-QBNVJHRZSA-N
Compound name
5,7-dihydroxy-2-(2,3,5,6-tetrahydroxyphenyl)-6-[(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

480.0904 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.09768 209.9
[M+Na]+ 503.07962 215.1
[M-H]- 479.08312 205.5
[M+NH4]+ 498.12422 211.6
[M+K]+ 519.05356 210.6
[M+H-H2O]+ 463.08766 201.1
[M+HCOO]- 525.08860 214.1
[M+CH3COO]- 539.10425 230.4
[M+Na-2H]- 501.06507 231.9
[M]+ 480.08985 219.4
[M]- 480.09095 219.4
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.