CID 11324912

Dtxsid201317133

Structural Information

Molecular Formula
C18H16O6
SMILES
C1=CC2=C(C=C1/C=C/C=O)O[C@@H]([C@H](O2)CO)C3=CC(=C(C=C3)O)O
InChI
InChI=1S/C18H16O6/c19-7-1-2-11-3-6-15-16(8-11)24-18(17(10-20)23-15)12-4-5-13(21)14(22)9-12/h1-9,17-18,20-22H,10H2/b2-1+/t17-,18-/m1/s1
InChIKey
SDDXIQONGFZHJH-ZHEVZCJESA-N
Compound name
(E)-3-[(2R,3R)-3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

0
Patents

328.0947 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.101976 174.7
[M+Na]+ 351.083918 182.4
[M-H]- 327.087424 180.0
[M+NH4]+ 346.128523 185.1
[M+K]+ 367.057858 179.6
[M+H-H2O]+ 311.091960 167.0
[M+HCOO]- 373.092901 189.6
[M+CH3COO]- 387.108551 202.9
[M+Na-2H]- 349.069366 178.7
[M]+ 328.09415142 176.1
[M]- 328.09524858 176.1
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

No patent data available for this compound.