CID 14345564

3-glucogallic acid

Structural Information

Molecular Formula
C13H16O10
SMILES
C1=C(C=C(C(=C1O)O)OC2C(C(C(C(O2)CO)O)O)O)C(=O)O
InChI
InChI=1S/C13H16O10/c14-3-7-9(17)10(18)11(19)13(23-7)22-6-2-4(12(20)21)1-5(15)8(6)16/h1-2,7,9-11,13-19H,3H2,(H,20,21)
InChIKey
XRCRYNCPNYQMOB-UHFFFAOYSA-N
Compound name
3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

332.07434 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.08162 168.7
[M+Na]+ 355.06356 174.2
[M-H]- 331.06706 167.5
[M+NH4]+ 350.10816 176.4
[M+K]+ 371.03750 173.6
[M+H-H2O]+ 315.07160 162.2
[M+HCOO]- 377.07254 178.2
[M+CH3COO]- 391.08819 197.6
[M+Na-2H]- 353.04901 166.9
[M]+ 332.07379 167.3
[M]- 332.07489 167.3
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