CID 51059962

1-ethoxy-n-(4-methoxybenzyl)-n,n-dimethyl-1-oxo-2-hexadecanaminium chloride

Structural Information

Molecular Formula
C28H50NO3
SMILES
CCCCCCCCCCCCCCC(C(=O)OCC)[N+](C)(C)CC1=CC=C(C=C1)OC
InChI
InChI=1S/C28H50NO3/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-27(28(30)32-7-2)29(3,4)24-25-20-22-26(31-5)23-21-25/h20-23,27H,6-19,24H2,1-5H3/q+1
InChIKey
CMQYMTVKUZMZFE-UHFFFAOYSA-N
Compound name
(1-ethoxy-1-oxohexadecan-2-yl)-[(4-methoxyphenyl)methyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.37906 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.38634 223.6
[M+Na]+ 471.36828 223.2
[M-H]- 447.37178 225.7
[M+NH4]+ 466.41288 233.0
[M+K]+ 487.34222 214.2
[M+H-H2O]+ 431.37632 217.1
[M+HCOO]- 493.37726 240.9
[M+CH3COO]- 507.39291 236.1
[M+Na-2H]- 469.35373 222.5
[M]+ 448.37851 231.8
[M]- 448.37961 231.8
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.