CID 16205611

3-hydroxy-2-(hydroxymethyl)-2-methylpropyl laurate

Structural Information

Molecular Formula

C₁₇H₃₄O₄

SMILES

CCCCCCCCCCCC(=O)OCC(C)(CO)CO

InChI

InChI=1S/C17H34O4/c1-3-4-5-6-7-8-9-10-11-12-16(20)21-15-17(2,13-18)14-19/h18-19H,3-15H2,1-2H3

InChIKey

GHEGJIFLIHDVPQ-UHFFFAOYSA-N

Compound name

[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] dodecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 302.2457 Da
Monoisotopic Mass: 4.6
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]+	303.252976	180.9
[M+Na]+	325.234918	183.1
[M-H]-	301.238424	176.6
[M+NH4]+	320.279523	194.8
[M+K]+	341.208858	180.5
[M+H-H2O]+	285.242960	175.0
[M+HCOO]-	347.243901	196.7
[M+CH3COO]-	361.259551	202.5
[M+Na-2H]-	323.220366	180.8
[M]+	302.24515142	186.4
[M]-	302.24624858	186.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe