CID 131752619

1,2'-di-o-galloylhamamelofuranose

Structural Information

Molecular Formula
C20H20O14
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2(C(C(OC2OC(=O)C3=CC(=C(C(=C3)O)O)O)CO)O)O
InChI
InChI=1S/C20H20O14/c21-5-13-16(28)20(31,6-32-17(29)7-1-9(22)14(26)10(23)2-7)19(33-13)34-18(30)8-3-11(24)15(27)12(25)4-8/h1-4,13,16,19,21-28,31H,5-6H2
InChIKey
YLVZUMVQGWGBQX-UHFFFAOYSA-N
Compound name
[3,4-dihydroxy-5-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxolan-3-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.0853 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.09258 203.1
[M+Na]+ 507.07452 207.9
[M+NH4]+ 502.11912 202.6
[M+K]+ 523.04846 208.8
[M-H]- 483.07802 200.0
[M+Na-2H]- 505.05997 219.0
[M]+ 484.08475 202.0
[M]- 484.08585 202.0
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

No patent data available for this compound.