CID 101701126

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

Structural Information

Molecular Formula
C21H20O13
SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C(=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C21H20O13/c22-5-11-13(26)16(29)18(31)21(33-11)34-20-9(25)4-10-12(15(20)28)14(27)17(30)19(32-10)6-1-2-7(23)8(24)3-6/h1-4,11,13,16,18,21-26,28-31H,5H2/t11-,13-,16+,18-,21+/m1/s1
InChIKey
OKJRTFAIFAZTSU-IWCNZLJZSA-N
Compound name
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

480.0904 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.09768 208.2
[M+Na]+ 503.07962 216.2
[M-H]- 479.08312 210.4
[M+NH4]+ 498.12422 208.2
[M+K]+ 519.05356 215.6
[M+H-H2O]+ 463.08766 198.7
[M+HCOO]- 525.08860 215.3
[M+CH3COO]- 539.10425 229.8
[M+Na-2H]- 501.06507 232.6
[M]+ 480.08985 220.3
[M]- 480.09095 220.3
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.