CID 9814491

Schembl2512364

Structural Information

Molecular Formula

C₁₆H₃₂O₄

SMILES

CCCCCCCCCCCCC(=O)OC(CO)CO

InChI

InChI=1S/C16H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-16(19)20-15(13-17)14-18/h15,17-18H,2-14H2,1H3

InChIKey

LBBZELQETLWMKT-UHFFFAOYSA-N

Compound name

1,3-dihydroxypropan-2-yl tridecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 288.23007 Da
Monoisotopic Mass: 4.5
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]+	289.23735	177.1
[M+Na]+	311.21929	179.0
[M-H]-	287.22279	172.7
[M+NH4]+	306.26389	191.2
[M+K]+	327.19323	176.7
[M+H-H2O]+	271.22733	170.7
[M+HCOO]-	333.22827	193.7
[M+CH3COO]-	347.24392	199.9
[M+Na-2H]-	309.20474	175.2
[M]+	288.22952	182.0
[M]-	288.23062	182.0

Literature stripe

literature stripe

Patent stripe

patents stripe