CID 14284599

Epicatechin-(4beta->8)-gallocatechin

Structural Information

Molecular Formula
C30H26O13
SMILES
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O
InChI
InChI=1S/C30H26O13/c31-12-6-17(35)23-22(7-12)42-29(10-1-2-14(32)16(34)3-10)27(41)25(23)24-18(36)9-15(33)13-8-21(39)28(43-30(13)24)11-4-19(37)26(40)20(38)5-11/h1-7,9,21,25,27-29,31-41H,8H2
InChIKey
YJMNEZANCYQLJR-UHFFFAOYSA-N
Compound name
8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

11
Patents

594.1373 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.14458 230.5
[M+Na]+ 617.12652 237.8
[M-H]- 593.13002 227.5
[M+NH4]+ 612.17112 233.5
[M+K]+ 633.10046 232.5
[M+H-H2O]+ 577.13456 221.0
[M+HCOO]- 639.13550 235.5
[M+CH3COO]- 653.15115 239.6
[M+Na-2H]- 615.11197 253.4
[M]+ 594.13675 247.6
[M]- 594.13785 247.6
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.