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
3
Annotation Hits

0
References

876
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 237.7
[M+Na]+ 479.43090 243.9
[M-H]- 455.43440 228.2
[M+NH4]+ 474.47550 238.3
[M+K]+ 495.40484 241.0
[M+H-H2O]+ 439.43894 231.4
[M+HCOO]- 501.43988 247.6
[M+CH3COO]- 515.45553 236.8
[M+Na-2H]- 477.41635 224.0
[M]+ 456.44113 236.7
[M]- 456.44223 236.7
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