CID 14251993

Pentaerythrityl monocaprate

Structural Information

Molecular Formula

C₁₅H₃₀O₅

SMILES

CCCCCCCCCC(=O)OCC(CO)(CO)CO

InChI

InChI=1S/C15H30O5/c1-2-3-4-5-6-7-8-9-14(19)20-13-15(10-16,11-17)12-18/h16-18H,2-13H2,1H3

InChIKey

DUGUIFNLXSKLLQ-UHFFFAOYSA-N

Compound name

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] decanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 114
Patents: 290.20932 Da
Monoisotopic Mass: 2.3
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]+	291.216596	174.7
[M+Na]+	313.198538	177.1
[M-H]-	289.202044	169.2
[M+NH4]+	308.243143	188.1
[M+K]+	329.172478	174.7
[M+H-H2O]+	273.206580	169.1
[M+HCOO]-	335.207521	189.8
[M+CH3COO]-	349.223171	196.1
[M+Na-2H]-	311.183986	175.2
[M]+	290.20877142	179.0
[M]-	290.20986858	179.0

Literature stripe

literature stripe

Patent stripe

patents stripe