CID 106122

1-octadecanaminium, n-ethyl-n,n-dioctadecyl-, ethyl sulfate

Structural Information

Molecular Formula
C56H116N
SMILES
CCCCCCCCCCCCCCCCCC[N+](CC)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C56H116N/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-57(8-4,55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-56H2,1-4H3/q+1
InChIKey
RKWSESIGSRTNAP-UHFFFAOYSA-N
Compound name
ethyl(trioctadecyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

802.91077 Da
Monoisotopic Mass

27.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.91805 335.4
[M+Na]+ 825.89999 337.2
[M-H]- 801.90349 309.9
[M+NH4]+ 820.94459 331.8
[M+K]+ 841.87393 345.5
[M+H-H2O]+ 785.90803 325.2
[M+HCOO]- 847.90897 340.2
[M+CH3COO]- 861.92462 312.2
[M+Na-2H]- 823.88544 309.4
[M]+ 802.91022 333.8
[M]- 802.91132 333.8
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

patents stripe