CID 18617905

Ns00099797

Structural Information

Molecular Formula

C₂₂H₄₂O₆

SMILES

CCCCCCCCCCCCCCCC(=O)OC(CO)C1C(C(CO1)O)O

InChI

InChI=1S/C22H42O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)28-19(16-23)22-21(26)18(24)17-27-22/h18-19,21-24,26H,2-17H2,1H3

InChIKey

DKJBIVVNHXAAPA-UHFFFAOYSA-N

Compound name

[1-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl] hexadecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 402.29813 Da
Monoisotopic Mass: 5.3
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]+	403.305406	206.5
[M+Na]+	425.287348	205.9
[M-H]-	401.290854	203.8
[M+NH4]+	420.331953	215.7
[M+K]+	441.261288	203.4
[M+H-H2O]+	385.295390	199.4
[M+HCOO]-	447.296331	218.3
[M+CH3COO]-	461.311981	218.3
[M+Na-2H]-	423.272796	199.9
[M]+	402.29758142	211.2
[M]-	402.29867858	211.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.