CID 451659

Chembl28293

Structural Information

Molecular Formula
C24H52NO2S
SMILES
CCCCCCCCCCCCCCCCSCC(C[N+](C)(C)CCO)OC
InChI
InChI=1S/C24H52NO2S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-23-24(27-4)22-25(2,3)19-20-26/h24,26H,5-23H2,1-4H3/q+1
InChIKey
UWLSQFNVNHASBE-UHFFFAOYSA-N
Compound name
(3-hexadecylsulfanyl-2-methoxypropyl)-(2-hydroxyethyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

6
Patents

418.3719 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.37918 211.4
[M+Na]+ 441.36112 210.0
[M-H]- 417.36462 208.6
[M+NH4]+ 436.40572 234.8
[M+K]+ 457.33506 200.1
[M+H-H2O]+ 401.36916 206.0
[M+HCOO]- 463.37010 249.0
[M+CH3COO]- 477.38575 227.8
[M+Na-2H]- 439.34657 208.9
[M]+ 418.37135 220.3
[M]- 418.37245 220.3
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