CID 3017944

Behenoyl pg-trimonium chloride

Structural Information

Molecular Formula
C28H58NO3
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(C[N+](C)(C)C)O
InChI
InChI=1S/C28H58NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(31)32-26-27(30)25-29(2,3)4/h27,30H,5-26H2,1-4H3/q+1
InChIKey
GVFVUKOGNCJEDU-UHFFFAOYSA-N
Compound name
(3-docosanoyloxy-2-hydroxypropyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

875
Patents

456.44168 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.44896 233.5
[M+Na]+ 479.43090 237.2
[M+NH4]+ 474.47550 203.7
[M+K]+ 495.40484 199.7
[M-H]- 455.43440 189.9
[M+Na-2H]- 477.41635 222.6
[M]+ 456.44113 232.8
[M]- 456.44223 232.8
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