CID 14841178

Epicatechin-(2beta->5,4beta->6)-ent-epicatechin

Structural Information

Molecular Formula
C30H24O12
SMILES
C1C(C(OC2=C1C3=C(C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)C(=C2)O)C7=CC(=C(C=C7)O)O)O
InChI
InChI=1S/C30H24O12/c31-13-7-19(36)24-23(8-13)41-30(12-2-4-16(33)18(35)6-12)29(39)26(24)25-20(37)10-22-14(28(25)42-30)9-21(38)27(40-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26-27,29,31-39H,9H2
InChIKey
SHYPVJZSIOEHJY-UHFFFAOYSA-N
Compound name
7,13-bis(3,4-dihydroxyphenyl)-6,12,14-trioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2(11),3,5(10),15,17,19-hexaene-3,8,17,19,21-pentol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

576.1268 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.13408 228.0
[M+Na]+ 599.11602 233.8
[M-H]- 575.11952 223.9
[M+NH4]+ 594.16062 230.6
[M+K]+ 615.08996 230.2
[M+H-H2O]+ 559.12406 221.6
[M+HCOO]- 621.12500 232.7
[M+CH3COO]- 635.14065 236.8
[M+Na-2H]- 597.10147 249.2
[M]+ 576.12625 245.0
[M]- 576.12735 245.0
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.