CID 131750799

4'-o-methyl-(-)-epicatechin-5-o-beta-glucuronide

Structural Information

Molecular Formula
C23H26O11
SMILES
CCC1=C(C=C(C=C1)C2[C@H](CC3=C(O2)C=C(C=C3O[C@H]4C([C@H]([C@@H](C(O4)C(=O)O)O)O)O)O)O)O
InChI
InChI=1S/C23H26O11/c1-2-9-3-4-10(5-13(9)25)20-14(26)8-12-15(32-20)6-11(24)7-16(12)33-23-19(29)17(27)18(28)21(34-23)22(30)31/h3-7,14,17-21,23-29H,2,8H2,1H3,(H,30,31)/t14-,17-,18-,19?,20?,21?,23+/m0/s1
InChIKey
MUYXNRKLXILZTM-QHZMYPFFSA-N
Compound name
(3S,4S,6S)-6-[[(3S)-2-(4-ethyl-3-hydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.14752 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.154796 210.3
[M+Na]+ 501.136738 213.8
[M-H]- 477.140244 213.3
[M+NH4]+ 496.181343 211.3
[M+K]+ 517.110678 214.4
[M+H-H2O]+ 461.144780 201.4
[M+HCOO]- 523.145721 213.3
[M+CH3COO]- 537.161371 231.3
[M+Na-2H]- 499.122186 206.4
[M]+ 478.14697142 209.6
[M]- 478.14806858 209.6
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.