CID 76969982

Epicatechin-3'-glucuronide

Structural Information

Molecular Formula
C21H22O12
SMILES
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI
InChI=1S/C21H22O12/c22-8-4-11(24)9-6-12(25)18(31-13(9)5-8)7-1-2-10(23)14(3-7)32-21-17(28)15(26)16(27)19(33-21)20(29)30/h1-5,12,15-19,21-28H,6H2,(H,29,30)/t12-,15+,16+,17-,18-,19+,21-/m1/s1
InChIKey
BUONZQIZWIITTB-CVPXIJHMSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

33
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 204.2
[M+Na]+ 489.10032 212.4
[M+NH4]+ 484.14492 205.3
[M+K]+ 505.07426 213.5
[M-H]- 465.10382 206.1
[M+Na-2H]- 487.08577 201.5
[M]+ 466.11055 205.2
[M]- 466.11165 205.2
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