CID 3078248

3-butyl-7-((2,5-dimethoxyphenyl)sulfonyl)-9,9-dimethyl-3,7-diazabicyclo(3.3.1)nonane

Structural Information

Molecular Formula
C21H34N2O4S
SMILES
CCCCN1CC2CN(CC(C1)C2(C)C)S(=O)(=O)C3=C(C=CC(=C3)OC)OC
InChI
InChI=1S/C21H34N2O4S/c1-6-7-10-22-12-16-14-23(15-17(13-22)21(16,2)3)28(24,25)20-11-18(26-4)8-9-19(20)27-5/h8-9,11,16-17H,6-7,10,12-15H2,1-5H3
InChIKey
AYFJHIGVZUJIEA-UHFFFAOYSA-N
Compound name
3-butyl-7-(2,5-dimethoxyphenyl)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

410.22394 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.23122 198.8
[M+Na]+ 433.21316 204.3
[M-H]- 409.21666 200.6
[M+NH4]+ 428.25776 211.0
[M+K]+ 449.18710 200.6
[M+H-H2O]+ 393.22120 190.6
[M+HCOO]- 455.22214 204.8
[M+CH3COO]- 469.23779 225.1
[M+Na-2H]- 431.19861 199.9
[M]+ 410.22339 203.4
[M]- 410.22449 203.4
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.