CID 467805

Chembl28893

Structural Information

Molecular Formula
C23H50NOS
SMILES
CCCCCCCCCCCCCCCCSCC(C[N+](C)(C)C)OC
InChI
InChI=1S/C23H50NOS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-22-23(25-5)21-24(2,3)4/h23H,6-22H2,1-5H3/q+1
InChIKey
DCISCKQCMJTAKV-UHFFFAOYSA-N
Compound name
(3-hexadecylsulfanyl-2-methoxypropyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

388.3613 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.36858 204.1
[M+Na]+ 411.35052 203.8
[M-H]- 387.35402 203.1
[M+NH4]+ 406.39512 216.9
[M+K]+ 427.32446 194.6
[M+H-H2O]+ 371.35856 198.8
[M+HCOO]- 433.35950 216.7
[M+CH3COO]- 447.37515 225.9
[M+Na-2H]- 409.33597 202.2
[M]+ 388.36075 213.2
[M]- 388.36185 213.2
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