CID 28723

17747-53-4

Structural Information

Molecular Formula
C36H56N4
SMILES
C[N+]1(C2CCCC1CN(C2)CC3=CC=CC=C3)CCCCCC[N+]4(C5CCCC4CN(C5)CC6=CC=CC=C6)C
InChI
InChI=1S/C36H56N4/c1-39(33-19-13-20-34(39)28-37(27-33)25-31-15-7-5-8-16-31)23-11-3-4-12-24-40(2)35-21-14-22-36(40)30-38(29-35)26-32-17-9-6-10-18-32/h5-10,15-18,33-36H,3-4,11-14,19-30H2,1-2H3/q+2
InChIKey
UJYJCBANSWZVKN-UHFFFAOYSA-N
Compound name
3-benzyl-9-[6-(3-benzyl-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)hexyl]-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.4505 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.45778 245.8
[M+Na]+ 567.43972 241.9
[M-H]- 543.44322 246.2
[M+NH4]+ 562.48432 249.3
[M+K]+ 583.41366 221.6
[M+H-H2O]+ 527.44776 230.5
[M+HCOO]- 589.44870 242.2
[M+CH3COO]- 603.46435 240.8
[M+Na-2H]- 565.42517 245.8
[M]+ 544.44995 233.2
[M]- 544.45105 233.2
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.