CID 52948504

Rugulactone

Structural Information

Molecular Formula
C17H18O3
SMILES
C1C=CC(=O)O[C@@H]1C/C=C/C(=O)CCC2=CC=CC=C2
InChI
InChI=1S/C17H18O3/c18-15(13-12-14-6-2-1-3-7-14)8-4-9-16-10-5-11-17(19)20-16/h1-8,11,16H,9-10,12-13H2/b8-4+/t16-/m1/s1
InChIKey
IRHVCJVCISOATN-KZJSRBBCSA-N
Compound name
(2R)-2-[(E)-4-oxo-6-phenylhex-2-enyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

270.12558 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.13286 163.8
[M+Na]+ 293.11480 176.5
[M+NH4]+ 288.15940 171.1
[M+K]+ 309.08874 169.0
[M-H]- 269.11830 168.3
[M+Na-2H]- 291.10025 170.2
[M]+ 270.12503 166.8
[M]- 270.12613 166.8
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.