CID 175947

103694-63-9

Structural Information

Molecular Formula
C32H72N3O
SMILES
CCCCCCCCCCCCCCC(C[N+](C)(CCCC[N+](C)(C)CC)CCC[N+](C)(C)CC)O
InChI
InChI=1S/C32H72N3O/c1-9-12-13-14-15-16-17-18-19-20-21-22-26-32(36)31-35(8,30-25-28-34(6,7)11-3)29-24-23-27-33(4,5)10-2/h32,36H,9-31H2,1-8H3/q+3
InChIKey
SINCAANXKUNVKX-UHFFFAOYSA-N
Compound name
ethyl-[3-[4-[ethyl(dimethyl)azaniumyl]butyl-(2-hydroxyhexadecyl)-methylazaniumyl]propyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

514.56757 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.57485 292.7
[M+Na]+ 537.55679 298.0
[M-H]- 513.56029 288.7
[M+NH4]+ 532.60139 293.3
[M+K]+ 553.53073 294.4
[M+H-H2O]+ 497.56483 272.7
[M+HCOO]- 559.56577 308.9
[M+CH3COO]- 573.58142 248.5
[M+Na-2H]- 535.54224 275.2
[M]+ 514.56702 288.8
[M]- 514.56812 288.8
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

No patent data available for this compound.