CID 5312906

14-oxo-octadecanoic acid

Structural Information

Molecular Formula
C18H34O3
SMILES
CCCCC(=O)CCCCCCCCCCCCC(=O)O
InChI
InChI=1S/C18H34O3/c1-2-3-14-17(19)15-12-10-8-6-4-5-7-9-11-13-16-18(20)21/h2-16H2,1H3,(H,20,21)
InChIKey
SNTUZKPEHBBWOS-UHFFFAOYSA-N
Compound name
14-oxooctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.2508 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.25808 181.1
[M+Na]+ 321.24002 183.0
[M-H]- 297.24352 177.9
[M+NH4]+ 316.28462 195.6
[M+K]+ 337.21396 179.9
[M+H-H2O]+ 281.24806 174.5
[M+HCOO]- 343.24900 198.6
[M+CH3COO]- 357.26465 206.3
[M+Na-2H]- 319.22547 178.8
[M]+ 298.25025 186.7
[M]- 298.25135 186.7
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

No patent data available for this compound.