CID 3063634

Quinuclidinium, 1,1'-heptamethylenebis(3-methyl-, diiodide

Structural Information

Molecular Formula
C23H44N2
SMILES
CC1C[N+]2(CCC1CC2)CCCCCCC[N+]34CCC(CC3)C(C4)C
InChI
InChI=1S/C23H44N2/c1-20-18-24(14-8-22(20)9-15-24)12-6-4-3-5-7-13-25-16-10-23(11-17-25)21(2)19-25/h20-23H,3-19H2,1-2H3/q+2
InChIKey
STNXPJCWRBDNNA-UHFFFAOYSA-N
Compound name
3-methyl-1-[7-(3-methyl-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

348.35046 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.35774 180.3
[M+Na]+ 371.33968 175.3
[M-H]- 347.34318 169.1
[M+NH4]+ 366.38428 199.5
[M+K]+ 387.31362 159.5
[M+H-H2O]+ 331.34772 171.2
[M+HCOO]- 393.34866 172.4
[M+CH3COO]- 407.36431 215.2
[M+Na-2H]- 369.32513 190.5
[M]+ 348.34991 176.4
[M]- 348.35101 176.4
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.