CID 56842658

1-hexadecanaminium, n,n-dimethyl-n-(3-((1-oxooctadecyl)amino)propyl)-, salt with 4-methylbenzenesulfonic acid (1:1)

Structural Information

Molecular Formula
C39H81N2O
SMILES
CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCCCCCCCCCCCCCC
InChI
InChI=1S/C39H80N2O/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-35-39(42)40-36-34-38-41(3,4)37-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2/h5-38H2,1-4H3/p+1
InChIKey
RYKFSMIRUPPZBJ-UHFFFAOYSA-O
Compound name
hexadecyl-dimethyl-[3-(octadecanoylamino)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

593.6349 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.64218 287.8
[M+Na]+ 616.62412 294.1
[M-H]- 592.62762 273.7
[M+NH4]+ 611.66872 286.1
[M+K]+ 632.59806 294.4
[M+H-H2O]+ 576.63216 279.0
[M+HCOO]- 638.63310 295.1
[M+CH3COO]- 652.64875 271.7
[M+Na-2H]- 614.60957 268.5
[M]+ 593.63435 284.2
[M]- 593.63545 284.2
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.