CID 44147873

Isostearoyl pg-trimonium chloride

Structural Information

Molecular Formula
C24H50NO3
SMILES
CC(C)CCCCCCCCCCCCCCC(=O)OCC(C[N+](C)(C)C)O
InChI
InChI=1S/C24H50NO3/c1-22(2)18-16-14-12-10-8-6-7-9-11-13-15-17-19-24(27)28-21-23(26)20-25(3,4)5/h22-23,26H,6-21H2,1-5H3/q+1
InChIKey
YNYSQVZIHWWRSF-UHFFFAOYSA-N
Compound name
[2-hydroxy-3-(16-methylheptadecanoyloxy)propyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

22
Patents

400.37906 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.38634 221.7
[M+Na]+ 423.36828 229.2
[M-H]- 399.37178 215.3
[M+NH4]+ 418.41288 224.2
[M+K]+ 439.34222 202.7
[M+H-H2O]+ 383.37632 207.1
[M+HCOO]- 445.37726 230.9
[M+CH3COO]- 459.39291 225.8
[M+Na-2H]- 421.35373 209.3
[M]+ 400.37851 221.4
[M]- 400.37961 221.4
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

No patent data available for this compound.