CID 57114878

Schembl8659994

Structural Information

Molecular Formula

C₂₁H₄₀O₃

SMILES

CCCCCCCCCCCCCCCCCC(=O)CCC(=O)O

InChI

InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)18-19-21(23)24/h2-19H2,1H3,(H,23,24)

InChIKey

FSSVZIOLKLUPOF-UHFFFAOYSA-N

Compound name

4-oxohenicosanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 340.29776 Da
Monoisotopic Mass: 7.8
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]+	341.305036	194.5
[M+Na]+	363.286978	195.1
[M-H]-	339.290484	190.7
[M+NH4]+	358.331583	207.3
[M+K]+	379.260918	191.2
[M+H-H2O]+	323.295020	187.4
[M+HCOO]-	385.295961	211.0
[M+CH3COO]-	399.311611	215.2
[M+Na-2H]-	361.272426	190.6
[M]+	340.29721142	201.2
[M]-	340.29830858	201.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe