CID 5283005

3-oxo-octadecanoic acid

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

1
References

73
Patents

298.2508 Da
Monoisotopic Mass

7.0
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

patents stripe