CID 9954527

3-(2,3-dihydroxypropoxy)-2-hydroxypropyl stearate

Structural Information

Molecular Formula

C₂₄H₄₈O₆

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COCC(CO)O)O

InChI

InChI=1S/C24H48O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)30-21-23(27)20-29-19-22(26)18-25/h22-23,25-27H,2-21H2,1H3

InChIKey

DUUKZBGYNMHUHO-UHFFFAOYSA-N

Compound name

[3-(2,3-dihydroxypropoxy)-2-hydroxypropyl] octadecanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2147
Patents: 432.3451 Da
Monoisotopic Mass: 6.6
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]+	433.352376	218.0
[M+Na]+	455.334318	221.3
[M-H]-	431.337824	207.3
[M+NH4]+	450.378923	216.0
[M+K]+	471.308258	211.5
[M+H-H2O]+	415.342360	209.1
[M+HCOO]-	477.343301	220.1
[M+CH3COO]-	491.358951	225.7
[M+Na-2H]-	453.319766	209.9
[M]+	432.34455142	215.7
[M]-	432.34564858	215.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe