CID 3038488

Lauralkonium chloride

Structural Information

Molecular Formula
C29H44NO2
SMILES
CCCCCCCCCCCC(=O)C1=CC=C(C=C1)OCC[N+](C)(C)CC2=CC=CC=C2
InChI
InChI=1S/C29H44NO2/c1-4-5-6-7-8-9-10-11-15-18-29(31)27-19-21-28(22-20-27)32-24-23-30(2,3)25-26-16-13-12-14-17-26/h12-14,16-17,19-22H,4-11,15,18,23-25H2,1-3H3/q+1
InChIKey
PONRVFMQIXWVLG-UHFFFAOYSA-N
Compound name
benzyl-[2-(4-dodecanoylphenoxy)ethyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1845
Patents

438.33722 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.34450 219.4
[M+Na]+ 461.32644 219.8
[M-H]- 437.32994 224.8
[M+NH4]+ 456.37104 228.6
[M+K]+ 477.30038 208.9
[M+H-H2O]+ 421.33448 211.6
[M+HCOO]- 483.33542 238.4
[M+CH3COO]- 497.35107 232.8
[M+Na-2H]- 459.31189 221.1
[M]+ 438.33667 224.4
[M]- 438.33777 224.4
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