CID 72828705

Annuionone a

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

CC(=O)CCC1C2(CC(=O)CC1(OC2)C)C

InChI

InChI=1S/C13H20O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h11H,4-8H2,1-3H3

InChIKey

WFJIRKYCKBTOGT-UHFFFAOYSA-N

Compound name

1,5-dimethyl-8-(3-oxobutyl)-6-oxabicyclo[3.2.1]octan-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 224.14125 Da
Monoisotopic Mass: 0.5
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]+	225.14853	149.5
[M+Na]+	247.13047	157.0
[M-H]-	223.13397	152.8
[M+NH4]+	242.17507	174.0
[M+K]+	263.10441	156.0
[M+H-H2O]+	207.13851	146.3
[M+HCOO]-	269.13945	166.3
[M+CH3COO]-	283.15510	190.3
[M+Na-2H]-	245.11592	154.5
[M]+	224.14070	150.9
[M]-	224.14180	150.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.