CID 44145303

Tetradecyl hydrogen sebacate

Structural Information

Molecular Formula

C₂₄H₄₆O₄

SMILES

CCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)O

InChI

InChI=1S/C24H46O4/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-28-24(27)21-18-15-12-11-14-17-20-23(25)26/h2-22H2,1H3,(H,25,26)

InChIKey

LEFLTMHKDAIUHY-UHFFFAOYSA-N

Compound name

10-oxo-10-tetradecoxydecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 398.3396 Da
Monoisotopic Mass: 9.1
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]+	399.346876	210.5
[M+Na]+	421.328818	209.8
[M-H]-	397.332324	206.0
[M+NH4]+	416.373423	211.3
[M+K]+	437.302758	205.8
[M+H-H2O]+	381.336860	202.6
[M+HCOO]-	443.337801	220.0
[M+CH3COO]-	457.353451	225.2
[M+Na-2H]-	419.314266	205.2
[M]+	398.33905142	219.7
[M]-	398.34014858	219.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe