CID 102025303

(-)-epigallocatechin 3-gallate 7-glucoside 4""-glucuronide

Structural Information

Molecular Formula
C34H36O22
SMILES
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O
InChI
InChI=1S/C34H36O22/c35-8-20-22(42)23(43)26(46)33(54-20)51-11-5-13(36)12-7-19(28(52-18(12)6-11)9-1-14(37)21(41)15(38)2-9)53-32(50)10-3-16(39)29(17(40)4-10)55-34-27(47)24(44)25(45)30(56-34)31(48)49/h1-6,19-20,22-28,30,33-47H,7-8H2,(H,48,49)/t19-,20-,22-,23+,24+,25+,26-,27-,28-,30+,33-,34-/m1/s1
InChIKey
MEJVQGMMZHEGNA-GIVLKYJESA-N
Compound name
(2S,3S,4S,5R,6S)-6-[2,6-dihydroxy-4-[[(2R,3R)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxycarbonyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

796.1698 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.17708 262.1
[M+Na]+ 819.15902 263.7
[M+NH4]+ 814.20362 263.7
[M+K]+ 835.13296 269.8
[M-H]- 795.16252 258.0
[M+Na-2H]- 817.14447 286.0
[M]+ 796.16925 262.1
[M]- 796.17035 262.1
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