CID 30549

21256-96-2

Structural Information

Molecular Formula
C33H50N4
SMILES
C[N+]1(C2CCCC1CN(C2)CC3=CC=CC=C3)CCC[N+]4(C5CCCC4CN(C5)CC6=CC=CC=C6)C
InChI
InChI=1S/C33H50N4/c1-36(30-16-9-17-31(36)25-34(24-30)22-28-12-5-3-6-13-28)20-11-21-37(2)32-18-10-19-33(37)27-35(26-32)23-29-14-7-4-8-15-29/h3-8,12-15,30-33H,9-11,16-27H2,1-2H3/q+2
InChIKey
LKWNXDGPZJRVQN-UHFFFAOYSA-N
Compound name
3-benzyl-9-[3-(3-benzyl-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)propyl]-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

502.40353 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.41081 233.9
[M+Na]+ 525.39275 231.5
[M-H]- 501.39625 235.1
[M+NH4]+ 520.43735 239.2
[M+K]+ 541.36669 211.7
[M+H-H2O]+ 485.40079 219.3
[M+HCOO]- 547.40173 231.5
[M+CH3COO]- 561.41738 232.7
[M+Na-2H]- 523.37820 235.4
[M]+ 502.40298 220.6
[M]- 502.40408 220.6
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.