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: 12
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	174.6
[M+Na]+	311.21929	180.5
[M+NH4]+	306.26389	178.7
[M+K]+	327.19323	175.4
[M-H]-	287.22279	170.9
[M+Na-2H]-	309.20474	173.2
[M]+	288.22952	173.8
[M]-	288.23062	173.8

Literature stripe

literature stripe

Patent stripe

patents stripe