CID 474542

Epicatechin-(4.beta.-->8,2.beta.-->o-->7)catechin

Structural Information

Molecular Formula
C30H24O13
SMILES
C1[C@@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O
InChI
InChI=1S/C30H24O13/c31-12-6-17(35)23-21(7-12)42-30(11-4-18(36)26(39)19(37)5-11)29(40)25(23)24-22(43-30)9-15(33)13-8-20(38)27(41-28(13)24)10-1-2-14(32)16(34)3-10/h1-7,9,20,25,27,29,31-40H,8H2/t20-,25+,27+,29+,30-/m0/s1
InChIKey
WODBGULXKVZGQF-AMEQXESTSA-N
Compound name
(1R,5R,6S,13S,21R)-5-(3,4-dihydroxyphenyl)-13-(3,4,5-trihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

592.1217 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.12898 229.4
[M+Na]+ 615.11092 235.2
[M-H]- 591.11442 225.3
[M+NH4]+ 610.15552 232.0
[M+K]+ 631.08486 231.8
[M+H-H2O]+ 575.11896 223.6
[M+HCOO]- 637.11990 234.1
[M+CH3COO]- 651.13555 238.2
[M+Na-2H]- 613.09637 250.9
[M]+ 592.12115 246.2
[M]- 592.12225 246.2
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.