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
2
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 202.2
[M+Na]+ 481.07412 208.1
[M-H]- 457.07762 204.6
[M+NH4]+ 476.11872 204.7
[M+K]+ 497.04806 207.4
[M+H-H2O]+ 441.08216 193.2
[M+HCOO]- 503.08310 209.1
[M+CH3COO]- 517.09875 224.3
[M+Na-2H]- 479.05957 200.2
[M]+ 458.08435 202.6
[M]- 458.08545 202.6
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.