CID 9882599

10-oxo-11-octadecen-13-olide

Structural Information

Molecular Formula
C18H30O3
SMILES
CCCCCC1/C=C/C(=O)CCCCCCCCC(=O)O1
InChI
InChI=1S/C18H30O3/c1-2-3-8-12-17-15-14-16(19)11-9-6-4-5-7-10-13-18(20)21-17/h14-15,17H,2-13H2,1H3/b15-14+
InChIKey
SSQZBGJHGPTSLK-CCEZHUSRSA-N
Compound name
(12E)-14-pentyl-1-oxacyclotetradec-12-ene-2,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

294.21948 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.226756 170.7
[M+Na]+ 317.208698 173.1
[M-H]- 293.212204 171.8
[M+NH4]+ 312.253303 181.8
[M+K]+ 333.182638 172.3
[M+H-H2O]+ 277.216740 167.4
[M+HCOO]- 339.217681 186.0
[M+CH3COO]- 353.233331 195.9
[M+Na-2H]- 315.194146 170.2
[M]+ 294.21893142 164.5
[M]- 294.22002858 164.5
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

patents stripe