CID 124021

Beta-glucogallin

Structural Information

Molecular Formula
C13H16O10
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C13H16O10/c14-3-7-9(18)10(19)11(20)13(22-7)23-12(21)4-1-5(15)8(17)6(16)2-4/h1-2,7,9-11,13-20H,3H2/t7-,9-,10+,11-,13+/m1/s1
InChIKey
GDVRUDXLQBVIKP-HQHREHCSSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

69
References

1317
Patents

332.07434 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.08162 169.1
[M+Na]+ 355.06356 174.6
[M-H]- 331.06706 167.9
[M+NH4]+ 350.10816 176.8
[M+K]+ 371.03750 174.0
[M+H-H2O]+ 315.07160 162.5
[M+HCOO]- 377.07254 178.6
[M+CH3COO]- 391.08819 197.0
[M+Na-2H]- 353.04901 167.2
[M]+ 332.07379 167.6
[M]- 332.07489 167.6
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

patents stripe