CID 75201659

Chembl4522023

Structural Information

Molecular Formula

C₁₆H₂₈O₃

SMILES

CCCCCCCC(=O)/C=C/CCCCCC(=O)O

InChI

InChI=1S/C16H28O3/c1-2-3-4-6-9-12-15(17)13-10-7-5-8-11-14-16(18)19/h10,13H,2-9,11-12,14H2,1H3,(H,18,19)/b13-10+

InChIKey

HPFYZBFCKCJWJR-JLHYYAGUSA-N

Compound name

(E)-9-oxohexadec-7-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 268.20386 Da
Monoisotopic Mass: 4.6
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]+	269.21114	170.6
[M+Na]+	291.19308	173.7
[M-H]-	267.19658	167.8
[M+NH4]+	286.23768	186.3
[M+K]+	307.16702	170.5
[M+H-H2O]+	251.20112	164.5
[M+HCOO]-	313.20206	188.9
[M+CH3COO]-	327.21771	198.9
[M+Na-2H]-	289.17853	169.4
[M]+	268.20331	174.6
[M]-	268.20441	174.6

Literature stripe

literature stripe

Patent stripe

patents stripe