CID 21146795

Theaflavin-3,3'-digallate

Structural Information

Molecular Formula
C43H32O20
SMILES
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)C(=O)C(=C3)OC(=O)C8=CC(=C(C(=C8)O)O)O)O
InChI
InChI=1S/C43H32O20/c44-17-7-23(46)21-12-29(52)39(60-32(21)9-17)14-1-19-20(40-30(53)13-22-24(47)8-18(45)10-33(22)61-40)11-31(54)41(63-43(59)16-4-27(50)37(56)28(51)5-16)35(19)38(57)34(6-14)62-42(58)15-2-25(48)36(55)26(49)3-15/h1-11,29-30,39-40,44-56H,12-13H2/t29-,30-,39-,40-/m1/s1
InChIKey
FJYGFTHLNNSVPY-BBXLVSEPSA-N
Compound name
[3-hydroxy-5-oxo-4-(3,4,5-trihydroxybenzoyl)oxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

61
References

1269
Patents

868.1487 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.15598 268.5
[M+Na]+ 891.13792 271.9
[M+NH4]+ 886.18252 271.4
[M+K]+ 907.11186 277.4
[M-H]- 867.14142 267.4
[M+Na-2H]- 889.12337 290.7
[M]+ 868.14815 270.1
[M]- 868.14925 270.1
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

patents stripe