CID 92177

2281-11-0

Structural Information

Molecular Formula
C21H46NO3S
SMILES
CCCCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O
InChI
InChI=1S/C21H45NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(2,3)20-18-21-26(23,24)25/h4-21H2,1-3H3/p+1
InChIKey
TUBRCQBRKJXJEA-UHFFFAOYSA-O
Compound name
hexadecyl-dimethyl-(3-sulfopropyl)azanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

31
References

6006
Patents

392.31985 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.32713 199.9
[M+Na]+ 415.30907 200.8
[M-H]- 391.31257 198.0
[M+NH4]+ 410.35367 216.1
[M+K]+ 431.28301 190.8
[M+H-H2O]+ 375.31711 195.5
[M+HCOO]- 437.31805 234.9
[M+CH3COO]- 451.33370 218.7
[M+Na-2H]- 413.29452 201.4
[M]+ 392.31930 207.7
[M]- 392.32040 207.7
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

patents stripe