CID 24776721

Annuionone b

Structural Information

Molecular Formula
C13H18O3
SMILES
CC(=O)/C=C/[C@@H]1[C@@]2(CC(=O)C[C@]1(OC2)C)C
InChI
InChI=1S/C13H18O3/c1-9(14)4-5-11-12(2)6-10(15)7-13(11,3)16-8-12/h4-5,11H,6-8H2,1-3H3/b5-4+/t11-,12-,13-/m1/s1
InChIKey
LYMNQFZEIGCRGT-GDNMSKEOSA-N
Compound name
(1S,5R,8R)-1,5-dimethyl-8-[(E)-3-oxobut-1-enyl]-6-oxabicyclo[3.2.1]octan-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1
Patents

222.1256 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.132876 148.2
[M+Na]+ 245.114818 156.0
[M-H]- 221.118324 151.6
[M+NH4]+ 240.159423 172.8
[M+K]+ 261.088758 154.5
[M+H-H2O]+ 205.122860 145.1
[M+HCOO]- 267.123801 165.2
[M+CH3COO]- 281.139451 188.8
[M+Na-2H]- 243.100266 153.2
[M]+ 222.12505142 148.9
[M]- 222.12614858 148.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.