CID 14034261

2,6-digalloylglucose

Structural Information

Molecular Formula
C20H20O14
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O
InChI
InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(29)32-5-12-15(27)16(28)17(20(31)33-12)34-19(30)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-28,31H,5H2
InChIKey
BEBILMUEQSTMNU-UHFFFAOYSA-N
Compound name
[3,4,6-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

484.0853 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.09258 207.8
[M+Na]+ 507.07452 211.7
[M-H]- 483.07802 204.5
[M+NH4]+ 502.11912 209.0
[M+K]+ 523.04846 207.3
[M+H-H2O]+ 467.08256 193.1
[M+HCOO]- 529.08350 211.5
[M+CH3COO]- 543.09915 227.3
[M+Na-2H]- 505.05997 229.5
[M]+ 484.08475 216.2
[M]- 484.08585 216.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe