CID 137185908

Theaflavate a

Structural Information

Molecular Formula
C43H32O19
SMILES
C1C(C(OC2=CC(=C(C=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC5=C(C(=C(C=C5C6C(CC7=C(C=C(C=C7O6)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)C(=O)C(=C4)O
InChI
InChI=1S/C43H32O19/c44-19-10-24(46)22-13-35(62-43(58)18-7-28(50)37(54)29(51)8-18)41(60-33(22)11-19)21-12-31(53)39(56)36-20(21)3-17(6-30(52)38(36)55)42(57)61-34-9-16-5-26(48)27(49)14-32(16)59-40(34)15-1-2-23(45)25(47)4-15/h1-8,10-12,14,34-35,40-41,44-51,53-54,56H,9,13H2,(H,52,55)
InChIKey
KGGRZHUCKSNYST-UHFFFAOYSA-N
Compound name
[2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

32
Patents

852.1538 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.16108 266.4
[M+Na]+ 875.14302 268.9
[M-H]- 851.14652 265.2
[M+NH4]+ 870.18762 267.4
[M+K]+ 891.11696 251.6
[M+H-H2O]+ 835.15106 252.4
[M+HCOO]- 897.15200 268.6
[M+CH3COO]- 911.16765 271.6
[M+Na-2H]- 873.12847 285.8
[M]+ 852.15325 287.4
[M]- 852.15435 287.4
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

patents stripe