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]+ 295.22676 170.4
[M+Na]+ 317.20870 179.8
[M+NH4]+ 312.25330 176.3
[M+K]+ 333.18264 172.9
[M-H]- 293.21220 173.9
[M+Na-2H]- 315.19415 173.9
[M]+ 294.21893 172.2
[M]- 294.22003 172.2
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

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