CID 486718

(3r,4r,5s)-bis(3,4,5-trihydroxy-benzoyloxy)-5-hydroxy-methyl-dihydrofuran-2-one

Structural Information

Molecular Formula
C19H16O13
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@H](OC(=O)[C@@H]2OC(=O)C3=CC(=C(C(=C3)O)O)O)CO
InChI
InChI=1S/C19H16O13/c20-5-12-15(31-17(27)6-1-8(21)13(25)9(22)2-6)16(19(29)30-12)32-18(28)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-16,20-26H,5H2/t12-,15+,16-/m1/s1
InChIKey
XTYZCIYDUHKFGX-UHOFOFEASA-N
Compound name
[(2R,3S,4R)-2-(hydroxymethyl)-5-oxo-4-(3,4,5-trihydroxybenzoyl)oxyoxolan-3-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

452.05908 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.06636 191.7
[M+Na]+ 475.04830 196.7
[M-H]- 451.05180 194.7
[M+NH4]+ 470.09290 195.7
[M+K]+ 491.02224 197.8
[M+H-H2O]+ 435.05634 184.7
[M+HCOO]- 497.05728 202.3
[M+CH3COO]- 511.07293 221.0
[M+Na-2H]- 473.03375 187.1
[M]+ 452.05853 195.0
[M]- 452.05963 195.0
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.