CID 137185907

Theaflavate b

Structural Information

Molecular Formula
C36H28O15
SMILES
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C4=C3C=C(C=C(C4=O)O)C(=O)OC5CC6=CC(=C(C=C6OC5C7=CC(=C(C=C7)O)O)O)O)O)O)O
InChI
InChI=1S/C36H28O15/c37-16-8-21(39)19-11-27(45)35(50-29(19)9-16)18-10-26(44)33(47)31-17(18)3-15(6-25(43)32(31)46)36(48)51-30-7-14-5-23(41)24(42)12-28(14)49-34(30)13-1-2-20(38)22(40)4-13/h1-6,8-10,12,27,30,34-35,37-42,44-45,47H,7,11H2,(H,43,46)
InChIKey
SEDUYIBVUMLAFJ-UHFFFAOYSA-N
Compound name
[2-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulene-8-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

700.1428 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.15008 243.9
[M+Na]+ 723.13202 245.3
[M-H]- 699.13552 239.9
[M+NH4]+ 718.17662 243.9
[M+K]+ 739.10596 229.5
[M+H-H2O]+ 683.14006 229.7
[M+HCOO]- 745.14100 245.7
[M+CH3COO]- 759.15665 249.3
[M+Na-2H]- 721.11747 262.0
[M]+ 700.14225 261.2
[M]- 700.14335 261.2
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.