CID 173228

Einecs 277-609-5

Structural Information

Molecular Formula
C53H66N4
SMILES
C[N+](CCCN(CCCN(CC1=CC=CC=C1)CC2=CC=CC=C2)CC3=CC=CC=C3)(CCC[N+](C)(CC4=CC=CC=C4)CC5=CC=CC=C5)CC6=CC=CC=C6
InChI
InChI=1S/C53H66N4/c1-56(45-51-30-15-6-16-31-51,40-23-41-57(2,46-52-32-17-7-18-33-52)47-53-34-19-8-20-35-53)39-22-38-54(42-48-24-9-3-10-25-48)36-21-37-55(43-49-26-11-4-12-27-49)44-50-28-13-5-14-29-50/h3-20,24-35H,21-23,36-47H2,1-2H3/q+2
InChIKey
KLMCIZWHZASYHW-UHFFFAOYSA-N
Compound name
dibenzyl-[3-[benzyl-[3-[benzyl-[3-(dibenzylamino)propyl]amino]propyl]-methylazaniumyl]propyl]-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

758.52875 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.53603 294.6
[M+Na]+ 781.51797 284.4
[M-H]- 757.52147 308.9
[M+NH4]+ 776.56257 287.3
[M+K]+ 797.49191 266.4
[M+H-H2O]+ 741.52601 279.3
[M+HCOO]- 803.52695 310.0
[M+CH3COO]- 817.54260 291.3
[M+Na-2H]- 779.50342 298.0
[M]+ 758.52820 292.2
[M]- 758.52930 292.2
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.