CID 177645228

Chembl5589922

Structural Information

Molecular Formula
C20H34O2
SMILES
CCCCCC/C=C\CCCCCCC[C@H]1CC=CC(=O)O1
InChI
InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(21)22-19/h7-8,15,18-19H,2-6,9-14,16-17H2,1H3/b8-7-/t19-/m0/s1
InChIKey
SXNBHQNBCDWWHU-FQQSSWHASA-N
Compound name
(2S)-2-[(Z)-pentadec-8-enyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.2559 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.26318 181.6
[M+Na]+ 329.24512 183.8
[M-H]- 305.24862 183.3
[M+NH4]+ 324.28972 195.2
[M+K]+ 345.21906 180.4
[M+H-H2O]+ 289.25316 173.9
[M+HCOO]- 351.25410 199.5
[M+CH3COO]- 365.26975 208.0
[M+Na-2H]- 327.23057 182.1
[M]+ 306.25535 185.0
[M]- 306.25645 185.0
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.