CID 5321435

Spinacetin

Structural Information

Molecular Formula

C₁₇H₁₄O₈

SMILES

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

InChI

InChI=1S/C17H14O8/c1-23-10-5-7(3-4-8(10)18)16-15(22)13(20)12-11(25-16)6-9(19)17(24-2)14(12)21/h3-6,18-19,21-22H,1-2H3

InChIKey

XWIDINOKCRFVHQ-UHFFFAOYSA-N

Compound name

3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 124
Patents: 346.06888 Da
Monoisotopic Mass: 2.5
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]+	347.076156	174.3
[M+Na]+	369.058098	185.3
[M-H]-	345.061604	179.5
[M+NH4]+	364.102703	185.3
[M+K]+	385.032038	183.6
[M+H-H2O]+	329.066140	166.7
[M+HCOO]-	391.067081	191.7
[M+CH3COO]-	405.082731	207.3
[M+Na-2H]-	367.043546	177.7
[M]+	346.06833142	180.7
[M]-	346.06942858	180.7

Literature stripe

literature stripe

Patent stripe

patents stripe