CID 14284759

3-acetoxy-palmitic acid

Structural Information

Molecular Formula
C18H34O4
SMILES
CCCCCCCCCCCCCC(CC(=O)O)OC(=O)C
InChI
InChI=1S/C18H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(15-18(20)21)22-16(2)19/h17H,3-15H2,1-2H3,(H,20,21)
InChIKey
YGOMZEGUVXYKIH-UHFFFAOYSA-N
Compound name
3-acetyloxyhexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

314.2457 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.25298 184.4
[M+Na]+ 337.23492 186.1
[M-H]- 313.23842 181.3
[M+NH4]+ 332.27952 198.2
[M+K]+ 353.20886 184.0
[M+H-H2O]+ 297.24296 177.8
[M+HCOO]- 359.24390 201.2
[M+CH3COO]- 373.25955 208.4
[M+Na-2H]- 335.22037 180.9
[M]+ 314.24515 190.7
[M]- 314.24625 190.7
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