CID 131752343

Epicatechin-(4beta-6)-epicatechin

Structural Information

Molecular Formula
C30H26O12
SMILES
C1C([C@@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O
InChI
InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21?,26-,28-,29+,30-/m1/s1
InChIKey
GMISZFQPFDAPGI-WXXMRKNTSA-N
Compound name
(2S)-2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

325
Patents

578.14246 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.14974 229.3
[M+Na]+ 601.13168 236.6
[M-H]- 577.13518 226.2
[M+NH4]+ 596.17628 232.3
[M+K]+ 617.10562 231.1
[M+H-H2O]+ 561.13972 219.2
[M+HCOO]- 623.14066 234.3
[M+CH3COO]- 637.15631 238.4
[M+Na-2H]- 599.11713 251.9
[M]+ 578.14191 246.7
[M]- 578.14301 246.7
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.