CID 53996

9,9,18,18-tetraethyl-9,18-diazoniahexacosylenebis(triethylammonium) tetraiodide

Structural Information

Molecular Formula
C44H98N4
SMILES
CC[N+](CC)(CC)CCCCCCCC[N+](CC)(CC)CCCCCCCC[N+](CC)(CC)CCCCCCCC[N+](CC)(CC)CC
InChI
InChI=1S/C44H98N4/c1-11-45(12-2,13-3)39-33-27-21-23-29-35-41-47(17-7,18-8)43-37-31-25-26-32-38-44-48(19-9,20-10)42-36-30-24-22-28-34-40-46(14-4,15-5)16-6/h11-44H2,1-10H3/q+4
InChIKey
DKPWALCBDXZKSE-UHFFFAOYSA-N
Compound name
8-[diethyl-[8-(triethylazaniumyl)octyl]azaniumyl]octyl-diethyl-[8-(triethylazaniumyl)octyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.7792 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.78648 358.0
[M+Na]+ 705.76842 361.5
[M-H]- 681.77192 353.5
[M+NH4]+ 700.81302 359.6
[M+K]+ 721.74236 361.0
[M+H-H2O]+ 665.77646 332.0
[M+HCOO]- 727.77740 376.2
[M+CH3COO]- 741.79305 281.7
[M+Na-2H]- 703.75387 335.2
[M]+ 682.77865 352.4
[M]- 682.77975 352.4
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

No patent data available for this compound.