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]+ 479.17592 208.0
[M+Na]+ 501.15786 209.0
[M-H]- 477.16136 207.0
[M+NH4]+ 496.20246 206.8
[M+K]+ 517.13180 210.4
[M+H-H2O]+ 461.16590 199.1
[M+HCOO]- 523.16684 209.1
[M+CH3COO]- 537.18249 226.3
[M+Na-2H]- 499.14331 233.7
[M]+ 478.16809 206.9
[M]- 478.16919 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.