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]+ 479.15480 210.2
[M+Na]+ 501.13674 219.1
[M+NH4]+ 496.18134 211.9
[M+K]+ 517.11068 218.8
[M-H]- 477.14024 213.0
[M+Na-2H]- 499.12219 208.0
[M]+ 478.14697 211.7
[M]- 478.14807 211.7
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.