CID 439332

2-oxostearate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

10
References

696
Patents

298.2508 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.25808 179.1
[M+Na]+ 321.24002 185.7
[M+NH4]+ 316.28462 183.6
[M+K]+ 337.21396 179.2
[M-H]- 297.24352 176.2
[M+Na-2H]- 319.22547 178.2
[M]+ 298.25025 178.8
[M]- 298.25135 178.8
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