CID 452635

2-hexadecylthioethyl phosphocholine

Structural Information

Molecular Formula
C23H51NO4PS
SMILES
CCCCCCCCCCCCCCCCSCCOP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C23H50NO4PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30-23-21-28-29(25,26)27-20-19-24(2,3)4/h5-23H2,1-4H3/p+1
InChIKey
QMZUWVWTSXKAJU-UHFFFAOYSA-O
Compound name
2-[2-hexadecylsulfanylethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

468.32764 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.33492 233.4
[M+Na]+ 491.31686 235.3
[M-H]- 467.32036 221.0
[M+NH4]+ 486.36146 232.3
[M+K]+ 507.29080 231.5
[M+H-H2O]+ 451.32490 217.6
[M+HCOO]- 513.32584 249.4
[M+CH3COO]- 527.34149 234.2
[M+Na-2H]- 489.30231 216.2
[M]+ 468.32709 231.9
[M]- 468.32819 231.9
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