CID 44257114

Gallocatechin 3'-o-gallate

Structural Information

Molecular Formula
C22H18O11
SMILES
C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O
InChI
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-16(28)21(32-17(11)6-10)8-1-15(27)20(30)18(4-8)33-22(31)9-2-13(25)19(29)14(26)3-9/h1-6,16,21,23-30H,7H2/t16-,21+/m0/s1
InChIKey
CCCILYAHJRZUQN-HRAATJIYSA-N
Compound name
[2,3-dihydroxy-5-[(2R,3S)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]phenyl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.0849 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.09218 204.6
[M+Na]+ 481.07412 215.7
[M+NH4]+ 476.11872 206.5
[M+K]+ 497.04806 214.9
[M-H]- 457.07762 206.5
[M+Na-2H]- 479.05957 205.0
[M]+ 458.08435 206.2
[M]- 458.08545 206.2
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.