CID 21149807

Bis(2-hydroxypropyl)methyl(octadecyl)ammonium methyl sulphate

Structural Information

Molecular Formula
C25H54NO2
SMILES
CCCCCCCCCCCCCCCCCC[N+](C)(CC(C)O)CC(C)O
InChI
InChI=1S/C25H54NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(4,22-24(2)27)23-25(3)28/h24-25,27-28H,5-23H2,1-4H3/q+1
InChIKey
JKSBHVYQMZLTGY-UHFFFAOYSA-N
Compound name
bis(2-hydroxypropyl)-methyl-octadecylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.41547 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.42275 214.2
[M+Na]+ 423.40469 212.3
[M-H]- 399.40819 217.7
[M+NH4]+ 418.44929 225.4
[M+K]+ 439.37863 202.8
[M+H-H2O]+ 383.41273 209.7
[M+HCOO]- 445.41367 236.4
[M+CH3COO]- 459.42932 225.2
[M+Na-2H]- 421.39014 211.9
[M]+ 400.41492 226.4
[M]- 400.41602 226.4
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.