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]+ 271.132856 163.2
[M+Na]+ 293.114798 168.0
[M-H]- 269.118304 169.4
[M+NH4]+ 288.159403 177.6
[M+K]+ 309.088738 165.2
[M+H-H2O]+ 253.122840 155.3
[M+HCOO]- 315.123781 183.0
[M+CH3COO]- 329.139431 196.8
[M+Na-2H]- 291.100246 166.6
[M]+ 270.12503142 162.9
[M]- 270.12612858 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.