CID 656744

10-nitro-octadeca-9,12-dienoic acid

Structural Information

Molecular Formula
C18H31NO4
SMILES
CCCCCC=CCC(=CCCCCCCCC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C18H31NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h8,11,15H,2-7,9-10,12-14,16H2,1H3,(H,20,21)
InChIKey
LELVHAQTWXTCLY-UHFFFAOYSA-N
Compound name
10-nitrooctadeca-9,12-dienoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

22
References

67
Patents

325.2253 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.23258 183.8
[M+Na]+ 348.21452 190.1
[M+NH4]+ 343.25912 191.2
[M+K]+ 364.18846 197.8
[M-H]- 324.21802 181.1
[M+Na-2H]- 346.19997 181.6
[M]+ 325.22475 184.3
[M]- 325.22585 184.3
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