CID 14860566

Palmitoyllactic acid

Structural Information

Molecular Formula

C₁₉H₃₆O₄

SMILES

CCCCCCCCCCCCCCCC(=O)OC(C)C(=O)O

InChI

InChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)23-17(2)19(21)22/h17H,3-16H2,1-2H3,(H,21,22)

InChIKey

QEYBJRUFQPDBLY-UHFFFAOYSA-N

Compound name

2-hexadecanoyloxypropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 106
Patents: 328.26135 Da
Monoisotopic Mass: 7.4
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	189.0
[M+Na]+	351.250568	190.2
[M-H]-	327.254074	185.6
[M+NH4]+	346.295173	202.2
[M+K]+	367.224508	187.9
[M+H-H2O]+	311.258610	182.1
[M+HCOO]-	373.259551	205.3
[M+CH3COO]-	387.275201	211.4
[M+Na-2H]-	349.236016	184.9
[M]+	328.26080142	195.6
[M]-	328.26189858	195.6

Literature stripe

literature stripe

Patent stripe

patents stripe