CID 105799

1-propanaminium, n-ethyl-n,n-dimethyl-3-((1-oxoeicosyl)amino)-, ethyl sulfate

Structural Information

Molecular Formula
C27H57N2O
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC
InChI
InChI=1S/C27H56N2O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30)28-25-23-26-29(3,4)6-2/h5-26H2,1-4H3/p+1
InChIKey
WIOFDNSURDFMLI-UHFFFAOYSA-O
Compound name
ethyl-[3-(icosanoylamino)propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

425.44708 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.45436 221.0
[M+Na]+ 448.43630 254.5
[M-H]- 424.43980 236.3
[M+NH4]+ 443.48090 244.6
[M+K]+ 464.41024 209.0
[M+H-H2O]+ 408.44434 215.2
[M+HCOO]- 470.44528 257.8
[M+CH3COO]- 484.46093 237.3
[M+Na-2H]- 446.42175 220.1
[M]+ 425.44653 243.9
[M]- 425.44763 243.9
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

patents stripe