CID 157009788

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

Structural Information

Molecular Formula
C60H48O24
SMILES
C1[C@@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=C3C(=CC(=C4[C@@H]5[C@H]([C@H](OC6=C5C(=CC7=C6[C@@H]8[C@H]([C@](O7)(OC9=CC(=CC(=C89)O)O)C1=CC(=C(C=C1)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)C1=CC(=C(C=C1)O)O)O
InChI
InChI=1S/C60H48O24/c61-23-13-33(70)42-40(14-23)83-60(22-4-8-28(65)32(69)12-22)59(79)50(42)47-41(84-60)18-37(74)46-49(53(78)56(82-58(46)47)21-3-7-27(64)31(68)11-21)45-35(72)16-34(71)44-48(52(77)55(81-57(44)45)20-2-6-26(63)30(67)10-20)43-36(73)17-39-24(51(43)76)15-38(75)54(80-39)19-1-5-25(62)29(66)9-19/h1-14,16-18,38,48-50,52-56,59,61-79H,15H2/t38-,48-,49-,50+,52+,53+,54+,55+,56+,59+,60-/m0/s1
InChIKey
MXENSMNZEQDMKS-NPOLXKJOSA-N
Compound name
(1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-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

0
References

0
Patents

1152.2535 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1153.2608 315.9
[M+Na]+ 1175.2427 318.6
[M+NH4]+ 1170.2873 318.7
[M+K]+ 1191.2167 324.7
[M-H]- 1151.2462 316.3
[M+Na-2H]- 1173.2282 339.0
[M]+ 1152.2530 318.0
[M]- 1152.2540 318.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.