CID 157009964

3,4-dihydroxyphenylethanol-4-diglucoside

Structural Information

Molecular Formula
C20H30O13
SMILES
C1=CC(=C(C=C1CCO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
InChI
InChI=1S/C20H30O13/c21-4-3-8-1-2-10(9(23)5-8)31-20-18(29)16(27)14(25)12(33-20)7-30-19-17(28)15(26)13(24)11(6-22)32-19/h1-2,5,11-29H,3-4,6-7H2/t11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1
InChIKey
GSBZTKMXIZXGEF-XSVWGIRKSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.16864 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.175916 208.0
[M+Na]+ 501.157858 209.0
[M-H]- 477.161364 207.0
[M+NH4]+ 496.202463 206.8
[M+K]+ 517.131798 210.4
[M+H-H2O]+ 461.165900 199.1
[M+HCOO]- 523.166841 209.1
[M+CH3COO]- 537.182491 226.3
[M+Na-2H]- 499.143306 233.7
[M]+ 478.16809142 206.9
[M]- 478.16918858 206.9
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.