CID 53495078

1-laurin-3-olein

Structural Information

Molecular Formula

C₂₉H₅₆O₅

SMILES

CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC

InChI

InChI=1S/C29H56O5/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(32)34-27(25-30)26-33-28(31)23-21-19-17-15-12-10-8-6-4-2/h27,30H,3-26H2,1-2H3/t27-/m0/s1

InChIKey

PHOVHROLCJBNRG-MHZLTWQESA-N

Compound name

[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] tetradecanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 484.41278 Da
Monoisotopic Mass: 10.8
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]+	485.420056	232.1
[M+Na]+	507.401998	237.8
[M-H]-	483.405504	220.5
[M+NH4]+	502.446603	234.2
[M+K]+	523.375938	236.5
[M+H-H2O]+	467.410040	233.0
[M+HCOO]-	529.410981	236.6
[M+CH3COO]-	543.426631	241.5
[M+Na-2H]-	505.387446	218.7
[M]+	484.41223142	232.0
[M]-	484.41332858	232.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.