CID 124375

Glucogallin

Structural Information

Molecular Formula
C13H16O10
SMILES
CO[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O
InChI
InChI=1S/C13H16O10/c1-21-12-9(18)8(17)10(19)13(23-12)22-11(20)4-2-5(14)7(16)6(15)3-4/h2-3,8-10,12-19H,1H3/t8-,9-,10+,12-,13?/m0/s1
InChIKey
KGHSLXLLBHRMML-PHSPRSPYSA-N
Compound name
[(3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

56
References

32
Patents

332.07434 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.08162 168.1
[M+Na]+ 355.06356 174.2
[M-H]- 331.06706 168.4
[M+NH4]+ 350.10816 176.6
[M+K]+ 371.03750 174.3
[M+H-H2O]+ 315.07160 161.5
[M+HCOO]- 377.07254 179.2
[M+CH3COO]- 391.08819 198.7
[M+Na-2H]- 353.04901 166.9
[M]+ 332.07379 168.5
[M]- 332.07489 168.5
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