CID 189016

16-ketostearic acid

Structural Information

Molecular Formula

C₁₈H₃₄O₃

SMILES

CCC(=O)CCCCCCCCCCCCCCC(=O)O

InChI

InChI=1S/C18H34O3/c1-2-17(19)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(20)21/h2-16H2,1H3,(H,20,21)

InChIKey

VVQWXWRLWZLELC-UHFFFAOYSA-N

Compound name

16-oxooctadecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 21
Patents: 298.2508 Da
Monoisotopic Mass: 6.0
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]+	299.25808	181.1
[M+Na]+	321.24002	183.0
[M-H]-	297.24352	177.9
[M+NH4]+	316.28462	195.6
[M+K]+	337.21396	179.9
[M+H-H2O]+	281.24806	174.5
[M+HCOO]-	343.24900	198.6
[M+CH3COO]-	357.26465	206.3
[M+Na-2H]-	319.22547	178.8
[M]+	298.25025	186.7
[M]-	298.25135	186.7

Literature stripe

literature stripe

Patent stripe

patents stripe