CID 131752609

Chebi:175342

Structural Information

Molecular Formula

C₁₆H₂₂O₈

SMILES

COC1=C(C=CC(=C1)/C=C\COC2C(C(C(C(O2)CO)O)O)O)O

InChI

InChI=1S/C16H22O8/c1-22-11-7-9(4-5-10(11)18)3-2-6-23-16-15(21)14(20)13(19)12(8-17)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2-

InChIKey

JOIDTHZGWZZGMU-IHWYPQMZSA-N

Compound name

2-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 342.13147 Da
Monoisotopic Mass: -0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	343.138746	176.9
[M+Na]+	365.120688	182.1
[M-H]-	341.124194	177.6
[M+NH4]+	360.165293	185.9
[M+K]+	381.094628	180.0
[M+H-H2O]+	325.128730	169.8
[M+HCOO]-	387.129671	189.3
[M+CH3COO]-	401.145321	201.6
[M+Na-2H]-	363.106136	176.0
[M]+	342.13092142	177.3
[M]-	342.13201858	177.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.