CID 5283004

9-keto margaric acid

Structural Information

Molecular Formula

C₁₇H₃₂O₃

SMILES

CCCCCCCCC(=O)CCCCCCCC(=O)O

InChI

InChI=1S/C17H32O3/c1-2-3-4-5-7-10-13-16(18)14-11-8-6-9-12-15-17(19)20/h2-15H2,1H3,(H,19,20)

InChIKey

WZSITNWWIVIACY-UHFFFAOYSA-N

Compound name

9-oxoheptadecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 284.23514 Da
Monoisotopic Mass: 5.5
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]+	285.24242	176.6
[M+Na]+	307.22436	178.9
[M-H]-	283.22786	173.6
[M+NH4]+	302.26896	191.7
[M+K]+	323.19830	176.0
[M+H-H2O]+	267.23240	170.2
[M+HCOO]-	329.23334	194.4
[M+CH3COO]-	343.24899	203.4
[M+Na-2H]-	305.20981	174.8
[M]+	284.23459	181.8
[M]-	284.23569	181.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe