CID 131752184

(-)-epicatechin 8-c-glucoside

Structural Information

Molecular Formula
C21H24O11
SMILES
C1[C@H]([C@H](OC2=C1C(=CC(=C2C3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)C4=CC(=C(C=C4)O)O)O
InChI
InChI=1S/C21H24O11/c22-6-14-16(28)17(29)18(30)21(31-14)15-12(26)5-10(24)8-4-13(27)19(32-20(8)15)7-1-2-9(23)11(25)3-7/h1-3,5,13-14,16-19,21-30H,4,6H2/t13-,14-,16-,17+,18-,19-,21?/m1/s1
InChIKey
XWDHVYPMZCGHNM-BESDQCQNSA-N
Compound name
(2R,3R)-2-(3,4-dihydroxyphenyl)-8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

47
Patents

452.13187 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.13915 204.4
[M+Na]+ 475.12109 213.3
[M+NH4]+ 470.16569 206.1
[M+K]+ 491.09503 213.4
[M-H]- 451.12459 206.9
[M+Na-2H]- 473.10654 201.6
[M]+ 452.13132 205.8
[M]- 452.13242 205.8
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.