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 242.4
[M+Na]+ 723.13202 245.1
[M+NH4]+ 718.17662 244.2
[M+K]+ 739.10596 250.7
[M-H]- 699.13552 239.4
[M+Na-2H]- 721.11747 261.6
[M]+ 700.14225 242.5
[M]- 700.14335 242.5
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.