CID 54000

Ammonium, 9,9,16,16-tetraethyl-9,16-diazoniatetracosylenebis(triethyl-, tetraiodide

Structural Information

Molecular Formula
C42H94N4
SMILES
CC[N+](CC)(CC)CCCCCCCC[N+](CC)(CC)CCCCCC[N+](CC)(CC)CCCCCCCC[N+](CC)(CC)CC
InChI
InChI=1S/C42H94N4/c1-11-43(12-2,13-3)37-31-25-21-23-27-33-39-45(17-7,18-8)41-35-29-30-36-42-46(19-9,20-10)40-34-28-24-22-26-32-38-44(14-4,15-5)16-6/h11-42H2,1-10H3/q+4
InChIKey
WKGVHLZPDMAEIF-UHFFFAOYSA-N
Compound name
6-[diethyl-[8-(triethylazaniumyl)octyl]azaniumyl]hexyl-diethyl-[8-(triethylazaniumyl)octyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.74786 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.75514 352.2
[M+Na]+ 677.73708 356.1
[M-H]- 653.74058 348.3
[M+NH4]+ 672.78168 353.8
[M+K]+ 693.71102 354.8
[M+H-H2O]+ 637.74512 326.4
[M+HCOO]- 699.74606 371.0
[M+CH3COO]- 713.76171 276.7
[M+Na-2H]- 675.72253 330.1
[M]+ 654.74731 346.8
[M]- 654.74841 346.8
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.