CID 131752183

(-)-epicatechin 6-c-glucoside

Structural Information

Molecular Formula
C21H24O11
SMILES
C1[C@H]([C@H](OC2=C1C(=C(C(=C2)O)C3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C4=CC(=C(C=C4)O)O)O
InChI
InChI=1S/C21H24O11/c22-6-14-17(28)18(29)19(30)21(32-14)15-11(25)5-13-8(16(15)27)4-12(26)20(31-13)7-1-2-9(23)10(24)3-7/h1-3,5,12,14,17-30H,4,6H2/t12-,14-,17-,18+,19-,20-,21?/m1/s1
InChIKey
PWMSPKVTJLJDDS-NOCOPWLTSA-N
Compound name
(2R,3R)-2-(3,4-dihydroxyphenyl)-6-[(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
3
Annotation Hits

0
References

15
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 205.7
[M+Na]+ 475.12109 210.1
[M-H]- 451.12459 206.8
[M+NH4]+ 470.16569 206.9
[M+K]+ 491.09503 209.7
[M+H-H2O]+ 435.12913 197.3
[M+HCOO]- 497.13007 207.1
[M+CH3COO]- 511.14572 223.7
[M+Na-2H]- 473.10654 202.1
[M]+ 452.13132 202.9
[M]- 452.13242 202.9
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.