CID 76959109

Epigallocatechin-7-glucuronide

Structural Information

Molecular Formula
C21H22O13
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)O
InChI
InChI=1S/C21H22O13/c22-9-3-7(32-21-17(29)15(27)16(28)19(34-21)20(30)31)4-13-8(9)5-12(25)18(33-13)6-1-10(23)14(26)11(24)2-6/h1-4,12,15-19,21-29H,5H2,(H,30,31)/t12-,15+,16+,17-,18-,19+,21-/m1/s1
InChIKey
DMDNCGKEYCRXOR-CVPXIJHMSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[(2R,3R)-3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

482.10605 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.11333 211.7
[M+Na]+ 505.09527 215.0
[M-H]- 481.09877 206.6
[M+NH4]+ 500.13987 212.6
[M+K]+ 521.06921 211.6
[M+H-H2O]+ 465.10331 198.3
[M+HCOO]- 527.10425 215.1
[M+CH3COO]- 541.11990 230.2
[M+Na-2H]- 503.08072 233.6
[M]+ 482.10550 219.5
[M]- 482.10660 219.5
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.