CID 30551

21256-97-3

Structural Information

Molecular Formula
C34H52N4
SMILES
C[N+]1(C2CCCC1CN(C2)CC3=CC=CC=C3)CCCC[N+]4(C5CCCC4CN(C5)CC6=CC=CC=C6)C
InChI
InChI=1S/C34H52N4/c1-37(31-17-11-18-32(37)26-35(25-31)23-29-13-5-3-6-14-29)21-9-10-22-38(2)33-19-12-20-34(38)28-36(27-33)24-30-15-7-4-8-16-30/h3-8,13-16,31-34H,9-12,17-28H2,1-2H3/q+2
InChIKey
OEPYGYILIVETDA-UHFFFAOYSA-N
Compound name
3-benzyl-9-[4-(3-benzyl-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)butyl]-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.4192 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.42648 237.9
[M+Na]+ 539.40842 235.0
[M-H]- 515.41192 238.8
[M+NH4]+ 534.45302 242.6
[M+K]+ 555.38236 215.0
[M+H-H2O]+ 499.41646 223.0
[M+HCOO]- 561.41740 235.1
[M+CH3COO]- 575.43305 235.4
[M+Na-2H]- 537.39387 238.9
[M]+ 516.41865 224.8
[M]- 516.41975 224.8
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.