CID 209344

19748-68-6

Structural Information

Molecular Formula
C26H44N2
SMILES
C[N+]1(CCCC1)CCCCCCC[N+]23CCC(CC2)C(C3)CC4=CC=CC=C4
InChI
InChI=1S/C26H44N2/c1-27(17-10-11-18-27)16-8-3-2-4-9-19-28-20-14-25(15-21-28)26(23-28)22-24-12-6-5-7-13-24/h5-7,12-13,25-26H,2-4,8-11,14-23H2,1H3/q+2
InChIKey
ZHNQLHQGPAXGML-UHFFFAOYSA-N
Compound name
3-benzyl-1-[7-(1-methylpyrrolidin-1-ium-1-yl)heptyl]-1-azoniabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.35046 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.35774 197.1
[M+Na]+ 407.33968 195.6
[M-H]- 383.34318 195.0
[M+NH4]+ 402.38428 214.4
[M+K]+ 423.31362 178.1
[M+H-H2O]+ 367.34772 189.9
[M+HCOO]- 429.34866 200.5
[M+CH3COO]- 443.36431 212.2
[M+Na-2H]- 405.32513 203.6
[M]+ 384.34991 192.5
[M]- 384.35101 192.5
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.