CID 59630

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

Structural Information

Molecular Formula
C17H35N3O
SMILES
CC[N+](C)(CC)CCC(=O)N1CC2CCCC(C1)[N+]2(C)C
InChI
InChI=1S/C17H35N3O/c1-6-20(5,7-2)12-11-17(21)18-13-15-9-8-10-16(14-18)19(15,3)4/h15-16H,6-14H2,1-5H3/q+2
InChIKey
MPPQHPYHKJOTFN-UHFFFAOYSA-N
Compound name
[3-(9,9-dimethyl-3-aza-9-azoniabicyclo[3.3.1]nonan-3-yl)-3-oxopropyl]-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.278 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.28528 171.0
[M+Na]+ 320.26722 174.0
[M-H]- 296.27072 171.2
[M+NH4]+ 315.31182 187.4
[M+K]+ 336.24116 161.0
[M+H-H2O]+ 280.27526 169.3
[M+HCOO]- 342.27620 181.9
[M+CH3COO]- 356.29185 199.2
[M+Na-2H]- 318.25267 179.7
[M]+ 297.27745 166.5
[M]- 297.27855 166.5
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.