CID 28707

17713-11-0

Structural Information

Molecular Formula
C35H54N4
SMILES
C[N+]1(C2CCCC1CN(C2)CC3=CC=CC=C3)CCCCC[N+]4(C5CCCC4CN(C5)CC6=CC=CC=C6)C
InChI
InChI=1S/C35H54N4/c1-38(32-18-12-19-33(38)27-36(26-32)24-30-14-6-3-7-15-30)22-10-5-11-23-39(2)34-20-13-21-35(39)29-37(28-34)25-31-16-8-4-9-17-31/h3-4,6-9,14-17,32-35H,5,10-13,18-29H2,1-2H3/q+2
InChIKey
HOZRYMWRWHSUHF-UHFFFAOYSA-N
Compound name
3-benzyl-9-[5-(3-benzyl-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonan-9-yl)pentyl]-9-methyl-3-aza-9-azoniabicyclo[3.3.1]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.4349 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.44218 241.8
[M+Na]+ 553.42412 238.5
[M-H]- 529.42762 242.5
[M+NH4]+ 548.46872 246.0
[M+K]+ 569.39806 218.3
[M+H-H2O]+ 513.43216 226.8
[M+HCOO]- 575.43310 238.7
[M+CH3COO]- 589.44875 238.1
[M+Na-2H]- 551.40957 242.3
[M]+ 530.43435 229.0
[M]- 530.43545 229.0
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.