CID 210422

21252-33-5

Structural Information

Molecular Formula
C28H48N2
SMILES
C[N+]1(CCCC1)CCCCCCCCC[N+]23CCC(CC2)C(C3)CC4=CC=CC=C4
InChI
InChI=1S/C28H48N2/c1-29(19-12-13-20-29)18-10-5-3-2-4-6-11-21-30-22-16-27(17-23-30)28(25-30)24-26-14-8-7-9-15-26/h7-9,14-15,27-28H,2-6,10-13,16-25H2,1H3/q+2
InChIKey
OSBBLBKECQVXNJ-UHFFFAOYSA-N
Compound name
3-benzyl-1-[9-(1-methylpyrrolidin-1-ium-1-yl)nonyl]-1-azoniabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.38174 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.38902 205.9
[M+Na]+ 435.37096 203.4
[M-H]- 411.37446 203.3
[M+NH4]+ 430.41556 222.0
[M+K]+ 451.34490 185.5
[M+H-H2O]+ 395.37900 198.3
[M+HCOO]- 457.37994 208.6
[M+CH3COO]- 471.39559 217.8
[M+Na-2H]- 433.35641 211.3
[M]+ 412.38119 201.8
[M]- 412.38229 201.8
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.