CID 44149857

Tetradecyl hydrogen glutarate

Structural Information

Molecular Formula

C₁₉H₃₆O₄

SMILES

CCCCCCCCCCCCCCOC(=O)CCCC(=O)O

InChI

InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-19(22)16-14-15-18(20)21/h2-17H2,1H3,(H,20,21)

InChIKey

DZYGVFPSXZLOMT-UHFFFAOYSA-N

Compound name

5-oxo-5-tetradecoxypentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 328.26135 Da
Monoisotopic Mass: 6.5
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]+	329.268626	188.4
[M+Na]+	351.250568	189.9
[M-H]-	327.254074	185.0
[M+NH4]+	346.295173	201.7
[M+K]+	367.224508	187.1
[M+H-H2O]+	311.258610	181.4
[M+HCOO]-	373.259551	205.8
[M+CH3COO]-	387.275201	210.5
[M+Na-2H]-	349.236016	185.7
[M]+	328.26080142	195.8
[M]-	328.26189858	195.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe