CID 476784

(-)-epicatechin(4.beta.-->8)(-)-4'-methylepigallocatechin

Structural Information

Molecular Formula
C31H28O13
SMILES
COC1=C(C=C(C=C1O)[C@@H]2[C@@H](CC3=C(O2)C(=C(C=C3O)O)C4[C@H]([C@H](OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)O
InChI
InChI=1S/C31H28O13/c1-42-31-20(38)5-12(6-21(31)39)28-22(40)9-14-16(34)10-19(37)25(30(14)44-28)26-24-18(36)7-13(32)8-23(24)43-29(27(26)41)11-2-3-15(33)17(35)4-11/h2-8,10,22,26-29,32-41H,9H2,1H3/t22-,26?,27-,28-,29-/m1/s1
InChIKey
ADKHKBZKHGJXDZ-ATEOAPGCSA-N
Compound name
(2R,3R)-2-(3,5-dihydroxy-4-methoxyphenyl)-8-[(2R,3R)-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
1
Annotation Hits

1
References

0
Patents

608.153 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.16028 234.9
[M+Na]+ 631.14222 242.3
[M-H]- 607.14572 232.1
[M+NH4]+ 626.18682 237.9
[M+K]+ 647.11616 236.2
[M+H-H2O]+ 591.15026 225.3
[M+HCOO]- 653.15120 239.8
[M+CH3COO]- 667.16685 243.8
[M+Na-2H]- 629.12767 257.7
[M]+ 608.15245 252.1
[M]- 608.15355 252.1
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.