CID 3507169

N-{2-[2-(dodecanoyloxy)ethoxy]ethyl}-n,n-dimethyl-1-tetradecanaminium chloride

Structural Information

Molecular Formula
C32H66NO3
SMILES
CCCCCCCCCCCCCC[N+](C)(C)CCOCCOC(=O)CCCCCCCCCCC
InChI
InChI=1S/C32H66NO3/c1-5-7-9-11-13-15-16-17-19-21-23-25-27-33(3,4)28-29-35-30-31-36-32(34)26-24-22-20-18-14-12-10-8-6-2/h5-31H2,1-4H3/q+1
InChIKey
NSOIUBZSMZMIOF-UHFFFAOYSA-N
Compound name
2-(2-dodecanoyloxyethoxy)ethyl-dimethyl-tetradecylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.5043 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.51158 254.1
[M+Na]+ 535.49352 260.1
[M-H]- 511.49702 241.9
[M+NH4]+ 530.53812 255.3
[M+K]+ 551.46746 258.3
[M+H-H2O]+ 495.50156 247.9
[M+HCOO]- 557.50250 266.5
[M+CH3COO]- 571.51815 250.4
[M+Na-2H]- 533.47897 238.7
[M]+ 512.50375 253.9
[M]- 512.50485 253.9
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.