CID 5282623

2,6-dimethyl-hexadecanoic acid

Structural Information

Molecular Formula

C₁₈H₃₆O₂

SMILES

CCCCCCCCCCC(C)CCCC(C)C(=O)O

InChI

InChI=1S/C18H36O2/c1-4-5-6-7-8-9-10-11-13-16(2)14-12-15-17(3)18(19)20/h16-17H,4-15H2,1-3H3,(H,19,20)

InChIKey

AIJKUSCCAPFTGP-UHFFFAOYSA-N

Compound name

2,6-dimethylhexadecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 284.27155 Da
Monoisotopic Mass: 7.9
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]+	285.278826	180.5
[M+Na]+	307.260768	181.9
[M-H]-	283.264274	177.3
[M+NH4]+	302.305373	195.6
[M+K]+	323.234708	179.4
[M+H-H2O]+	267.268810	174.2
[M+HCOO]-	329.269751	196.5
[M+CH3COO]-	343.285401	206.1
[M+Na-2H]-	305.246216	176.8
[M]+	284.27100142	184.6
[M]-	284.27209858	184.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe