CID 131779640

Mg(0:0/i-14:0/0:0)

Structural Information

Molecular Formula

C₁₇H₃₄O₄

SMILES

CC(C)CCCCCCCCCCC(=O)OC(CO)CO

InChI

InChI=1S/C17H34O4/c1-15(2)11-9-7-5-3-4-6-8-10-12-17(20)21-16(13-18)14-19/h15-16,18-19H,3-14H2,1-2H3

InChIKey

ISFYNKZIPZNFFO-UHFFFAOYSA-N

Compound name

1,3-dihydroxypropan-2-yl 12-methyltridecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 302.2457 Da
Monoisotopic Mass: 4.8
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]+	303.25298	182.1
[M+Na]+	325.23492	183.4
[M-H]-	301.23842	177.6
[M+NH4]+	320.27952	195.7
[M+K]+	341.20886	181.3
[M+H-H2O]+	285.24296	175.7
[M+HCOO]-	347.24390	197.4
[M+CH3COO]-	361.25955	203.8
[M+Na-2H]-	323.22037	178.5
[M]+	302.24515	186.7
[M]-	302.24625	186.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.