CID 51780

2-(1-oxo-2-((1-oxooctyl)oxy)propoxy)-n,n,n-trimethylethanaminium iodide

Structural Information

Molecular Formula
C16H32NO4
SMILES
CCCCCCCC(=O)OC(C)C(=O)OCC[N+](C)(C)C
InChI
InChI=1S/C16H32NO4/c1-6-7-8-9-10-11-15(18)21-14(2)16(19)20-13-12-17(3,4)5/h14H,6-13H2,1-5H3/q+1
InChIKey
LURYSQFOWKZIKN-UHFFFAOYSA-N
Compound name
trimethyl-[2-(2-octanoyloxypropanoyloxy)ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.23312 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.24040 175.7
[M+Na]+ 325.22234 178.8
[M-H]- 301.22584 176.4
[M+NH4]+ 320.26694 197.1
[M+K]+ 341.19628 173.7
[M+H-H2O]+ 285.23038 172.4
[M+HCOO]- 347.23132 206.0
[M+CH3COO]- 361.24697 205.0
[M+Na-2H]- 323.20779 178.2
[M]+ 302.23257 181.8
[M]- 302.23367 181.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.