CID 102609

1335-49-5

Structural Information

Molecular Formula

C₂₂H₄₂O₆

SMILES

CCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OCC(CO)O

InChI

InChI=1S/C22H42O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(25)28-19(2)22(26)27-18-20(24)17-23/h19-20,23-24H,3-18H2,1-2H3

InChIKey

DCOCIAQCXDPXPG-UHFFFAOYSA-N

Compound name

[1-(2,3-dihydroxypropoxy)-1-oxopropan-2-yl] hexadecanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 5
Patents: 402.29813 Da
Monoisotopic Mass: 6.5
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]+	403.305406	207.7
[M+Na]+	425.287348	214.1
[M-H]-	401.290854	201.1
[M+NH4]+	420.331953	210.6
[M+K]+	441.261288	204.8
[M+H-H2O]+	385.295390	200.2
[M+HCOO]-	447.296331	211.5
[M+CH3COO]-	461.311981	221.8
[M+Na-2H]-	423.272796	200.7
[M]+	402.29758142	207.4
[M]-	402.29867858	207.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe