CID 131752603

3,5-dihydroxyphenyl 1-o-(6-o-galloyl-beta-d-glucopyranoside)

Structural Information

Molecular Formula
C19H20O12
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC3=CC(=CC(=C3)O)O)O)O)O
InChI
InChI=1S/C19H20O12/c20-8-3-9(21)5-10(4-8)30-19-17(27)16(26)15(25)13(31-19)6-29-18(28)7-1-11(22)14(24)12(23)2-7/h1-5,13,15-17,19-27H,6H2
InChIKey
WVHDGXKUZIDTIN-UHFFFAOYSA-N
Compound name
[6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.0955 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.10278 194.9
[M+Na]+ 463.08472 199.0
[M-H]- 439.08822 195.8
[M+NH4]+ 458.12932 197.1
[M+K]+ 479.05866 199.3
[M+H-H2O]+ 423.09276 186.2
[M+HCOO]- 485.09370 202.2
[M+CH3COO]- 499.10935 218.4
[M+Na-2H]- 461.07017 191.3
[M]+ 440.09495 195.0
[M]- 440.09605 195.0
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.