CID 14104301

Catechin 3-glucoside

Structural Information

Molecular Formula
C21H24O11
SMILES
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O
InChI
InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-5,15-29H,6-7H2
InChIKey
YOVYWMDLYSJYPO-UHFFFAOYSA-N
Compound name
2-[[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

452.13187 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.139146 203.5
[M+Na]+ 475.121088 207.5
[M-H]- 451.124594 205.6
[M+NH4]+ 470.165693 205.1
[M+K]+ 491.095028 207.6
[M+H-H2O]+ 435.129130 194.7
[M+HCOO]- 497.130071 206.5
[M+CH3COO]- 511.145721 223.4
[M+Na-2H]- 473.106536 201.2
[M]+ 452.13132142 201.9
[M]- 452.13241858 201.9
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

patents stripe