CID 3065100

Quinuclidinium, 1,1'-decamethylenebis(3-phenyl-, dibromide

Structural Information

Molecular Formula
C36H54N2
SMILES
C1C[N+]2(CCC1C(C2)C3=CC=CC=C3)CCCCCCCCCC[N+]45CCC(CC4)C(C5)C6=CC=CC=C6
InChI
InChI=1S/C36H54N2/c1(3-5-13-23-37-25-19-33(20-26-37)35(29-37)31-15-9-7-10-16-31)2-4-6-14-24-38-27-21-34(22-28-38)36(30-38)32-17-11-8-12-18-32/h7-12,15-18,33-36H,1-6,13-14,19-30H2/q+2
InChIKey
OMPXPJNEFMPUGW-UHFFFAOYSA-N
Compound name
3-phenyl-1-[10-(3-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)decyl]-1-azoniabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.4287 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.43598 210.6
[M+Na]+ 537.41792 201.5
[M-H]- 513.42142 203.1
[M+NH4]+ 532.46252 221.5
[M+K]+ 553.39186 183.1
[M+H-H2O]+ 497.42596 194.5
[M+HCOO]- 559.42690 200.9
[M+CH3COO]- 573.44255 207.7
[M+Na-2H]- 535.40337 217.8
[M]+ 514.42815 204.7
[M]- 514.42925 204.7
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.