CID 10088114

4-glucogallic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

39
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 170.6
[M+Na]+ 355.06356 177.7
[M+NH4]+ 350.10816 172.3
[M+K]+ 371.03750 179.0
[M-H]- 331.06706 168.7
[M+Na-2H]- 353.04901 168.6
[M]+ 332.07379 170.3
[M]- 332.07489 170.3
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