CID 54680479

38114-66-8

Structural Information

Molecular Formula

C₂₀H₁₆O₆

SMILES

CC(=O)CC(C1=CC2=C(C=C1)OCO2)C3=C(C4=CC=CC=C4OC3=O)O

InChI

InChI=1S/C20H16O6/c1-11(21)8-14(12-6-7-16-17(9-12)25-10-24-16)18-19(22)13-4-2-3-5-15(13)26-20(18)23/h2-7,9,14,22H,8,10H2,1H3

InChIKey

AXHUDFAOFSLOGU-UHFFFAOYSA-N

Compound name

3-[1-(1,3-benzodioxol-5-yl)-3-oxobutyl]-4-hydroxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 352.0947 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]+	353.101976	179.6
[M+Na]+	375.083918	188.0
[M-H]-	351.087424	189.4
[M+NH4]+	370.128523	191.4
[M+K]+	391.057858	187.8
[M+H-H2O]+	335.091960	172.9
[M+HCOO]-	397.092901	195.7
[M+CH3COO]-	411.108551	191.1
[M+Na-2H]-	373.069366	183.2
[M]+	352.09415142	185.2
[M]-	352.09524858	185.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.