CID 5317465

1-o-galloylglycerol

Structural Information

Molecular Formula
C10H12O7
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OCC(CO)O
InChI
InChI=1S/C10H12O7/c11-3-6(12)4-17-10(16)5-1-7(13)9(15)8(14)2-5/h1-2,6,11-15H,3-4H2
InChIKey
PDEQYQCQYAQJPN-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

34
Patents

244.0583 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.06558 149.2
[M+Na]+ 267.04752 155.8
[M-H]- 243.05102 146.6
[M+NH4]+ 262.09212 163.2
[M+K]+ 283.02146 154.0
[M+H-H2O]+ 227.05556 143.8
[M+HCOO]- 289.05650 165.4
[M+CH3COO]- 303.07215 181.3
[M+Na-2H]- 265.03297 150.0
[M]+ 244.05775 149.3
[M]- 244.05885 149.3
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