CID 452115

124581-94-8

Structural Information

Molecular Formula
C27H58NO2S
SMILES
CCCCCCCCCCCCCCCCCCSCC(C[N+](C)(C)CCCO)OC
InChI
InChI=1S/C27H58NO2S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-31-26-27(30-4)25-28(2,3)22-21-23-29/h27,29H,5-26H2,1-4H3/q+1
InChIKey
QIPNRQJRDVLZBJ-UHFFFAOYSA-N
Compound name
3-hydroxypropyl-(2-methoxy-3-octadecylsulfanylpropyl)-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

460.41882 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.42610 224.1
[M+Na]+ 483.40804 252.6
[M-H]- 459.41154 233.2
[M+NH4]+ 478.45264 245.9
[M+K]+ 499.38198 210.8
[M+H-H2O]+ 443.41608 218.2
[M+HCOO]- 505.41702 259.0
[M+CH3COO]- 519.43267 236.5
[M+Na-2H]- 481.39349 220.2
[M]+ 460.41827 249.4
[M]- 460.41937 249.4
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

patents stripe