CID 3078245

120465-66-9

Structural Information

Molecular Formula
C28H48N2O2S
SMILES
CCCCN1CC2CN(CC(C1)C2(C)C)S(=O)(=O)C3=C(C=C(C=C3C(C)C)C(C)C)C(C)C
InChI
InChI=1S/C28H48N2O2S/c1-10-11-12-29-15-23-17-30(18-24(16-29)28(23,8)9)33(31,32)27-25(20(4)5)13-22(19(2)3)14-26(27)21(6)7/h13-14,19-21,23-24H,10-12,15-18H2,1-9H3
InChIKey
IVFZHBHHHSDQGF-UHFFFAOYSA-N
Compound name
3-butyl-9,9-dimethyl-7-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-3,7-diazabicyclo[3.3.1]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.34366 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.35094 216.9
[M+Na]+ 499.33288 219.6
[M-H]- 475.33638 217.8
[M+NH4]+ 494.37748 226.6
[M+K]+ 515.30682 215.1
[M+H-H2O]+ 459.34092 209.2
[M+HCOO]- 521.34186 217.0
[M+CH3COO]- 535.35751 245.0
[M+Na-2H]- 497.31833 211.1
[M]+ 476.34311 219.8
[M]- 476.34421 219.8
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.