CID 116581

64346-26-5

Structural Information

Molecular Formula
C28H52NO2
SMILES
CCCCCCCCCCCCCCCCC[N+](CCO)(CCO)CC1=CC=CC=C1
InChI
InChI=1S/C28H52NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-29(23-25-30,24-26-31)27-28-20-17-16-18-21-28/h16-18,20-21,30-31H,2-15,19,22-27H2,1H3/q+1
InChIKey
MPLRWJRUXXOZPM-UHFFFAOYSA-N
Compound name
benzyl-heptadecyl-bis(2-hydroxyethyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.3998 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.40708 220.2
[M+Na]+ 457.38902 218.2
[M-H]- 433.39252 218.9
[M+NH4]+ 452.43362 228.7
[M+K]+ 473.36296 206.4
[M+H-H2O]+ 417.39706 213.8
[M+HCOO]- 479.39800 236.1
[M+CH3COO]- 493.41365 228.2
[M+Na-2H]- 455.37447 221.2
[M]+ 434.39925 225.0
[M]- 434.40035 225.0
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.