CID 128839

6-o-galloylglucose

Structural Information

Molecular Formula
C13H16O10
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O
InChI
InChI=1S/C13H16O10/c14-3-8(17)11(20)12(21)9(18)4-23-13(22)5-1-6(15)10(19)7(16)2-5/h1-3,8-9,11-12,15-21H,4H2/t8-,9+,11+,12+/m0/s1
InChIKey
SMZJCCHIPATQCN-LUTQBAROSA-N
Compound name
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

89
Patents

332.07434 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.081616 167.8
[M+Na]+ 355.063558 170.7
[M-H]- 331.067064 161.8
[M+NH4]+ 350.108163 175.8
[M+K]+ 371.037498 170.7
[M+H-H2O]+ 315.071600 161.6
[M+HCOO]- 377.072541 177.6
[M+CH3COO]- 391.088191 196.4
[M+Na-2H]- 353.049006 162.9
[M]+ 332.07379142 167.0
[M]- 332.07488858 167.0
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