CID 3078247

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

Structural Information

Molecular Formula
C20H32N2O3S
SMILES
CCCCN1CC2CN(CC(C1)C2(C)C)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C20H32N2O3S/c1-5-6-11-21-12-16-14-22(15-17(13-21)20(16,2)3)26(23,24)19-9-7-18(25-4)8-10-19/h7-10,16-17H,5-6,11-15H2,1-4H3
InChIKey
UUVYTZGNNCHEOM-UHFFFAOYSA-N
Compound name
3-butyl-7-(4-methoxyphenyl)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

380.21338 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.22066 191.9
[M+Na]+ 403.20260 197.4
[M-H]- 379.20610 193.6
[M+NH4]+ 398.24720 205.2
[M+K]+ 419.17654 193.1
[M+H-H2O]+ 363.21064 183.7
[M+HCOO]- 425.21158 198.2
[M+CH3COO]- 439.22723 218.8
[M+Na-2H]- 401.18805 193.6
[M]+ 380.21283 194.3
[M]- 380.21393 194.3
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.