CID 3078246

3-butyl-7-((4-butylphenyl)sulfonyl)-9,9-dimethyl-3,7-diazabicyclo(3.3.1)nonane

Structural Information

Molecular Formula
C23H38N2O2S
SMILES
CCCCC1=CC=C(C=C1)S(=O)(=O)N2CC3CN(CC(C2)C3(C)C)CCCC
InChI
InChI=1S/C23H38N2O2S/c1-5-7-9-19-10-12-22(13-11-19)28(26,27)25-17-20-15-24(14-8-6-2)16-21(18-25)23(20,3)4/h10-13,20-21H,5-9,14-18H2,1-4H3
InChIKey
ZDBSWFMQWXWYCY-UHFFFAOYSA-N
Compound name
3-butyl-7-(4-butylphenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.2654 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.27268 201.2
[M+Na]+ 429.25462 205.6
[M-H]- 405.25812 202.4
[M+NH4]+ 424.29922 213.5
[M+K]+ 445.22856 200.0
[M+H-H2O]+ 389.26266 192.6
[M+HCOO]- 451.26360 206.3
[M+CH3COO]- 465.27925 225.4
[M+Na-2H]- 427.24007 201.2
[M]+ 406.26485 203.2
[M]- 406.26595 203.2
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.