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 210.3
[M+Na]+ 501.13674 213.8
[M-H]- 477.14024 213.3
[M+NH4]+ 496.18134 211.3
[M+K]+ 517.11068 214.4
[M+H-H2O]+ 461.14478 201.4
[M+HCOO]- 523.14572 213.3
[M+CH3COO]- 537.16137 231.3
[M+Na-2H]- 499.12219 206.4
[M]+ 478.14697 209.6
[M]- 478.14807 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.