CID 15931626

16-oxo-palmitate

Structural Information

Molecular Formula

C₁₆H₃₀O₃

SMILES

C(CCCCCCCC(=O)O)CCCCCCC=O

InChI

InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h15H,1-14H2,(H,18,19)

InChIKey

NKVUEIHJDGURIA-UHFFFAOYSA-N

Compound name

16-oxohexadecanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 21
References: 303
Patents: 270.21948 Da
Monoisotopic Mass: 4.5
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]+	271.226756	171.5
[M+Na]+	293.208698	174.4
[M-H]-	269.212204	168.5
[M+NH4]+	288.253303	187.1
[M+K]+	309.182638	171.3
[M+H-H2O]+	253.216740	165.1
[M+HCOO]-	315.217681	190.6
[M+CH3COO]-	329.233331	199.6
[M+Na-2H]-	291.194146	171.5
[M]+	270.21893142	176.9
[M]-	270.22002858	176.9

Literature stripe

literature stripe

Patent stripe

patents stripe