CID 452645

126614-08-2

Structural Information

Molecular Formula
C26H48NO2
SMILES
CCCCCCCCCCCCCCCCOCC(C[N+]1=CC=CC=C1)OCC
InChI
InChI=1S/C26H48NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-25-26(29-4-2)24-27-21-18-17-19-22-27/h17-19,21-22,26H,3-16,20,23-25H2,1-2H3/q+1
InChIKey
VRLDBYSBYNKBLK-UHFFFAOYSA-N
Compound name
1-(2-ethoxy-3-hexadecoxypropyl)pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.3685 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.37578 215.7
[M+Na]+ 429.35772 215.3
[M-H]- 405.36122 214.7
[M+NH4]+ 424.40232 224.6
[M+K]+ 445.33166 205.0
[M+H-H2O]+ 389.36576 208.0
[M+HCOO]- 451.36670 232.2
[M+CH3COO]- 465.38235 222.9
[M+Na-2H]- 427.34317 215.5
[M]+ 406.36795 223.1
[M]- 406.36905 223.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.