CID 44259878

Spinacetin 3-o-sulfate

Structural Information

Molecular Formula

C₁₇H₁₄O₁₁S

SMILES

COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OS(=O)(=O)O)O

InChI

InChI=1S/C17H14O11S/c1-25-10-5-7(3-4-8(10)18)15-17(28-29(22,23)24)14(21)12-11(27-15)6-9(19)16(26-2)13(12)20/h3-6,18-20H,1-2H3,(H,22,23,24)

InChIKey

HCHZZIMVIOVUJX-UHFFFAOYSA-N

Compound name

[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl] hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 426.0257 Da
Monoisotopic Mass: 1.9
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]+	427.032976	187.3
[M+Na]+	449.014918	196.5
[M-H]-	425.018424	191.9
[M+NH4]+	444.059523	194.5
[M+K]+	464.988858	196.1
[M+H-H2O]+	409.022960	179.6
[M+HCOO]-	471.023901	198.8
[M+CH3COO]-	485.039551	218.0
[M+Na-2H]-	447.000366	191.7
[M]+	426.02515142	198.0
[M]-	426.02624858	198.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.