CID 101417753

(-)-annuionone b

Structural Information

Molecular Formula
C13H18O3
SMILES
CC(=O)/C=C/C1C2(CC(=O)CC1(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+
InChIKey
LYMNQFZEIGCRGT-SNAWJCMRSA-N
Compound name
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

0
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]+ 223.13288 148.2
[M+Na]+ 245.11482 156.0
[M-H]- 221.11832 151.6
[M+NH4]+ 240.15942 172.8
[M+K]+ 261.08876 154.5
[M+H-H2O]+ 205.12286 145.1
[M+HCOO]- 267.12380 165.2
[M+CH3COO]- 281.13945 188.8
[M+Na-2H]- 243.10027 153.2
[M]+ 222.12505 148.9
[M]- 222.12615 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

patents stripe