CID 76961592

Epicatechin-7-glucuronide

Structural Information

Molecular Formula
C21H22O12
SMILES
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)O)O)O
InChI
InChI=1S/C21H22O12/c22-10-2-1-7(3-12(10)24)18-13(25)6-9-11(23)4-8(5-14(9)32-18)31-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,13,15-19,21-28H,6H2,(H,29,30)/t13-,15+,16+,17-,18-,19+,21-/m1/s1
InChIKey
FDWDKTKDGDLDTP-BBGDWMAASA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

34
Patents

466.1111 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.11838 203.8
[M+Na]+ 489.10032 207.3
[M-H]- 465.10382 205.8
[M+NH4]+ 484.14492 204.4
[M+K]+ 505.07426 208.5
[M+H-H2O]+ 449.10836 195.0
[M+HCOO]- 511.10930 206.1
[M+CH3COO]- 525.12495 227.0
[M+Na-2H]- 487.08577 200.8
[M]+ 466.11055 202.3
[M]- 466.11165 202.3
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.