CID 5282647

Neostearic acid

Structural Information

Molecular Formula

C₁₈H₃₆O₂

SMILES

CC(C)(C)CCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C18H36O2/c1-18(2,3)16-14-12-10-8-6-4-5-7-9-11-13-15-17(19)20/h4-16H2,1-3H3,(H,19,20)

InChIKey

DYIMLZQLABJBJH-UHFFFAOYSA-N

Compound name

15,15-dimethylhexadecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 284.27155 Da
Monoisotopic Mass: 7.0
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]+	285.27883	179.4
[M+Na]+	307.26077	181.9
[M-H]-	283.26427	176.5
[M+NH4]+	302.30537	194.9
[M+K]+	323.23471	178.8
[M+H-H2O]+	267.26881	173.7
[M+HCOO]-	329.26975	195.9
[M+CH3COO]-	343.28540	204.2
[M+Na-2H]-	305.24622	179.1
[M]+	284.27100	184.4
[M]-	284.27210	184.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe