CID 452640

131933-53-4

Structural Information

Molecular Formula
C25H54NO3S
SMILES
CCCCCCCCCCCCCCCCSCC(C[N+](C)(C)CC(CO)O)OC
InChI
InChI=1S/C25H54NO3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30-23-25(29-4)21-26(2,3)20-24(28)22-27/h24-25,27-28H,5-23H2,1-4H3/q+1
InChIKey
GQZXLVIWYCWCSJ-UHFFFAOYSA-N
Compound name
2,3-dihydroxypropyl-(3-hexadecylsulfanyl-2-methoxypropyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.38245 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.38973 218.6
[M+Na]+ 471.37167 243.7
[M-H]- 447.37517 227.5
[M+NH4]+ 466.41627 237.7
[M+K]+ 487.34561 205.8
[M+H-H2O]+ 431.37971 213.2
[M+HCOO]- 493.38065 247.6
[M+CH3COO]- 507.39630 230.3
[M+Na-2H]- 469.35712 214.5
[M]+ 448.38190 240.0
[M]- 448.38300 240.0
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

No patent data available for this compound.