CID 129905573

Flueggeainol

Structural Information

Molecular Formula
C14H18O3
SMILES
COC1CC2=CC(=O)O[C@@]23C[C@@H]1C4[C@@H]3CCC4
InChI
InChI=1S/C14H18O3/c1-16-12-5-8-6-13(15)17-14(8)7-10(12)9-3-2-4-11(9)14/h6,9-12H,2-5,7H2,1H3/t9?,10-,11+,12?,14+/m1/s1
InChIKey
OPMMUPHCAJYAIT-SBBYPHCDSA-N
Compound name
(1R,8R,13S)-7-methoxy-2-oxatetracyclo[6.5.1.01,5.09,13]tetradec-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.1256 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.13288 152.9
[M+Na]+ 257.11482 160.7
[M-H]- 233.11832 158.9
[M+NH4]+ 252.15942 179.9
[M+K]+ 273.08876 158.3
[M+H-H2O]+ 217.12286 150.0
[M+HCOO]- 279.12380 170.0
[M+CH3COO]- 293.13945 165.9
[M+Na-2H]- 255.10027 154.7
[M]+ 234.12505 153.5
[M]- 234.12615 153.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.