CID 14015928

Epicatechin-(4beta->6)-epicatechin-(2beta->7,4beta->8)-epicatechin

Structural Information

Molecular Formula
C45H36O18
SMILES
C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=C4C(=C(C(=C5)O)C6C(C(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)C1=CC(=C(C=C1)O)O)O
InChI
InChI=1S/C45H36O18/c46-18-10-27(54)33-30(11-18)60-42(16-2-5-21(48)25(52)8-16)40(58)37(33)34-28(55)14-31-35(39(34)57)38-36-32(63-45(62-31,44(38)59)17-3-6-22(49)26(53)9-17)13-23(50)19-12-29(56)41(61-43(19)36)15-1-4-20(47)24(51)7-15/h1-11,13-14,29,37-38,40-42,44,46-59H,12H2
InChIKey
SSOWHRNCDFFKAK-UHFFFAOYSA-N
Compound name
5,13-bis(3,4-dihydroxyphenyl)-18-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

864.1902 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.19748 270.3
[M+Na]+ 887.17942 279.1
[M-H]- 863.18292 269.6
[M+NH4]+ 882.22402 275.0
[M+K]+ 903.15336 274.3
[M+H-H2O]+ 847.18746 268.2
[M+HCOO]- 909.18840 276.0
[M+CH3COO]- 923.20405 278.9
[M+Na-2H]- 885.16487 294.9
[M]+ 864.18965 295.9
[M]- 864.19075 295.9
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.