CID 160945

Septonex

Structural Information

Molecular Formula
C21H44NO2
SMILES
CCCCCCCCCCCCCCC(C(=O)OCC)[N+](C)(C)C
InChI
InChI=1S/C21H44NO2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20(22(3,4)5)21(23)24-7-2/h20H,6-19H2,1-5H3/q+1
InChIKey
ZLNOZGKIDHOPCS-UHFFFAOYSA-N
Compound name
(1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

331
Patents

342.33722 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.34450 194.9
[M+Na]+ 365.32644 195.9
[M-H]- 341.32994 194.6
[M+NH4]+ 360.37104 213.9
[M+K]+ 381.30038 188.6
[M+H-H2O]+ 325.33448 190.8
[M+HCOO]- 387.33542 225.8
[M+CH3COO]- 401.35107 217.2
[M+Na-2H]- 363.31189 195.6
[M]+ 342.33667 201.6
[M]- 342.33777 201.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe