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: 7
Patents: 314.2457 Da
Monoisotopic Mass: 6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	315.252976	184.4
[M+Na]+	337.234918	186.1
[M-H]-	313.238424	181.3
[M+NH4]+	332.279523	198.2
[M+K]+	353.208858	184.0
[M+H-H2O]+	297.242960	177.8
[M+HCOO]-	359.243901	201.2
[M+CH3COO]-	373.259551	208.4
[M+Na-2H]-	335.220366	180.9
[M]+	314.24515142	190.7
[M]-	314.24624858	190.7

Literature stripe

literature stripe

Patent stripe

patents stripe