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 163.2
[M+Na]+ 293.11480 168.0
[M-H]- 269.11830 169.4
[M+NH4]+ 288.15940 177.6
[M+K]+ 309.08874 165.2
[M+H-H2O]+ 253.12284 155.3
[M+HCOO]- 315.12378 183.0
[M+CH3COO]- 329.13943 196.8
[M+Na-2H]- 291.10025 166.6
[M]+ 270.12503 162.9
[M]- 270.12613 162.9
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.