CID 442678

Epigallocatechin-(4beta->8)-epicatechin-3-o-gallate ester

Structural Information

Molecular Formula
C37H30O17
SMILES
C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
InChI
InChI=1S/C37H30O17/c38-15-8-20(42)28-26(9-15)52-35(13-4-22(44)31(48)23(45)5-13)33(50)30(28)29-21(43)11-18(40)16-10-27(53-37(51)14-6-24(46)32(49)25(47)7-14)34(54-36(16)29)12-1-2-17(39)19(41)3-12/h1-9,11,27,30,33-35,38-50H,10H2/t27-,30-,33-,34-,35-/m1/s1
InChIKey
LQQNPVZIFKLQPE-RGOYVLDUSA-N
Compound name
[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

746.1483 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.15558 254.5
[M+Na]+ 769.13752 262.8
[M-H]- 745.14102 254.5
[M+NH4]+ 764.18212 258.5
[M+K]+ 785.11146 255.6
[M+H-H2O]+ 729.14556 245.2
[M+HCOO]- 791.14650 259.9
[M+CH3COO]- 805.16215 263.3
[M+Na-2H]- 767.12297 278.8
[M]+ 746.14775 276.2
[M]- 746.14885 276.2
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