CID 5317463

6-o-galloyl-beta-d-glucose

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

2
References

76
Patents

332.07434 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.08162 170.8
[M+Na]+ 355.06356 177.9
[M+NH4]+ 350.10816 172.5
[M+K]+ 371.03750 179.2
[M-H]- 331.06706 168.9
[M+Na-2H]- 353.04901 168.8
[M]+ 332.07379 170.5
[M]- 332.07489 170.5
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