CID 59638

3-aza-9-azoniabicyclo(3.3.1)nonane, 9,9-dimethyl-3-(3-(1-methylpiperidinio)propionyl)-, diiodide

Structural Information

Molecular Formula
C18H35N3O
SMILES
C[N+]1(C2CCCC1CN(C2)C(=O)CC[N+]3(CCCCC3)C)C
InChI
InChI=1S/C18H35N3O/c1-20(2)16-8-7-9-17(20)15-19(14-16)18(22)10-13-21(3)11-5-4-6-12-21/h16-17H,4-15H2,1-3H3/q+2
InChIKey
NXYPEHFTSIZXSZ-UHFFFAOYSA-N
Compound name
1-(9,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonan-3-yl)-3-(1-methylpiperidin-1-ium-1-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.278 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.28528 177.6
[M+Na]+ 332.26722 179.2
[M-H]- 308.27072 177.4
[M+NH4]+ 327.31182 192.7
[M+K]+ 348.24116 164.9
[M+H-H2O]+ 292.27526 172.9
[M+HCOO]- 354.27620 182.9
[M+CH3COO]- 368.29185 194.0
[M+Na-2H]- 330.25267 183.3
[M]+ 309.27745 166.8
[M]- 309.27855 166.8
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.