CID 442261

Betagarin

Structural Information

Molecular Formula

C₁₈H₁₆O₆

SMILES

COC1=CC=CC=C1[C@@H]2CC(=O)C3=C(C4=C(C=C3O2)OCO4)OC

InChI

InChI=1S/C18H16O6/c1-20-12-6-4-3-5-10(12)13-7-11(19)16-14(24-13)8-15-17(18(16)21-2)23-9-22-15/h3-6,8,13H,7,9H2,1-2H3/t13-/m0/s1

InChIKey

IHPVFYLOGNNZLA-ZDUSSCGKSA-N

Compound name

(6S)-9-methoxy-6-(2-methoxyphenyl)-6,7-dihydro-[1,3]dioxolo[4,5-g]chromen-8-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 11486
Patents: 328.0947 Da
Monoisotopic Mass: 2.7
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]+	329.101976	171.7
[M+Na]+	351.083918	180.8
[M-H]-	327.087424	182.6
[M+NH4]+	346.128523	185.6
[M+K]+	367.057858	181.5
[M+H-H2O]+	311.091960	165.0
[M+HCOO]-	373.092901	189.0
[M+CH3COO]-	387.108551	184.2
[M+Na-2H]-	349.069366	176.6
[M]+	328.09415142	177.8
[M]-	328.09524858	177.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.