CID 3064711

1,1'-heptamethylenebis(3-phenylquinuclidinium bromide)

Structural Information

Molecular Formula
C33H48N2
SMILES
C1C[N+]2(CCC1C(C2)C3=CC=CC=C3)CCCCCCC[N+]45CCC(CC4)C(C5)C6=CC=CC=C6
InChI
InChI=1S/C33H48N2/c1(2-10-20-34-22-16-30(17-23-34)32(26-34)28-12-6-4-7-13-28)3-11-21-35-24-18-31(19-25-35)33(27-35)29-14-8-5-9-15-29/h4-9,12-15,30-33H,1-3,10-11,16-27H2/q+2
InChIKey
OCHQJACJINTFDV-UHFFFAOYSA-N
Compound name
3-phenyl-1-[7-(3-phenyl-1-azoniabicyclo[2.2.2]octan-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.38174 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.38902 198.6
[M+Na]+ 495.37096 190.8
[M-H]- 471.37446 191.8
[M+NH4]+ 490.41556 211.2
[M+K]+ 511.34490 172.9
[M+H-H2O]+ 455.37900 183.0
[M+HCOO]- 517.37994 190.0
[M+CH3COO]- 531.39559 197.0
[M+Na-2H]- 493.35641 207.3
[M]+ 472.38119 192.2
[M]- 472.38229 192.2
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.