CID 14463111

Robinetinidol 3-o-gallate

Structural Information

Molecular Formula
C22H18O10
SMILES
C1[C@@H]([C@H](OC2=C1C=CC(=C2)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
InChI
InChI=1S/C22H18O10/c23-12-2-1-9-7-18(32-22(30)11-5-15(26)20(29)16(27)6-11)21(31-17(9)8-12)10-3-13(24)19(28)14(25)4-10/h1-6,8,18,21,23-29H,7H2/t18-,21+/m0/s1
InChIKey
WIEMUOLZHSVGFK-GHTZIAJQSA-N
Compound name
[(2R,3S)-7-hydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.09 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.09728 199.0
[M+Na]+ 465.07922 205.1
[M-H]- 441.08272 202.5
[M+NH4]+ 460.12382 202.9
[M+K]+ 481.05316 203.7
[M+H-H2O]+ 425.08726 190.1
[M+HCOO]- 487.08820 207.5
[M+CH3COO]- 501.10385 221.5
[M+Na-2H]- 463.06467 197.8
[M]+ 442.08945 199.2
[M]- 442.09055 199.2
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.