CID 105794

67846-16-6

Structural Information

Molecular Formula
C25H53N2O
SMILES
CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC
InChI
InChI=1S/C25H52N2O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)26-23-21-24-27(3,4)6-2/h5-24H2,1-4H3/p+1
InChIKey
MZYINYJNKCFGFZ-UHFFFAOYSA-O
Compound name
ethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

791
Patents

397.4158 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.42308 212.2
[M+Na]+ 420.40502 210.8
[M-H]- 396.40852 229.8
[M+NH4]+ 415.44962 237.4
[M+K]+ 436.37896 201.6
[M+H-H2O]+ 380.41306 206.8
[M+HCOO]- 442.41400 251.2
[M+CH3COO]- 456.42965 231.4
[M+Na-2H]- 418.39047 212.3
[M]+ 397.41525 218.7
[M]- 397.41635 218.7
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

patents stripe