CID 24970825

10-oxo-12z-octadecenoic acid

Structural Information

Molecular Formula
C18H32O3
SMILES
CCCCC/C=C\CC(=O)CCCCCCCCC(=O)O
InChI
InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11H,2-7,9-10,12-16H2,1H3,(H,20,21)/b11-8-
InChIKey
IEQLMTRAAYQDSD-FLIBITNWSA-N
Compound name
(Z)-10-oxooctadec-12-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

61
Patents

296.23514 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.242416 179.6
[M+Na]+ 319.224358 181.9
[M-H]- 295.227864 176.4
[M+NH4]+ 314.268963 194.2
[M+K]+ 335.198298 178.1
[M+H-H2O]+ 279.232400 173.2
[M+HCOO]- 341.233341 197.3
[M+CH3COO]- 355.248991 204.8
[M+Na-2H]- 317.209806 177.4
[M]+ 296.23459142 184.4
[M]- 296.23568858 184.4
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