CID 373095

Nsc649015

Structural Information

Molecular Formula
C30H33NO7S2
SMILES
CC(C1C2CC(C(C1S(=O)(=O)C3=CC=CC=C3)N(C2=O)CC4=CC=CC=C4)(OC)OC)S(=O)(=O)C5=CC=CC=C5
InChI
InChI=1S/C30H33NO7S2/c1-21(39(33,34)23-15-9-5-10-16-23)26-25-19-30(37-2,38-3)28(27(26)40(35,36)24-17-11-6-12-18-24)31(29(25)32)20-22-13-7-4-8-14-22/h4-18,21,25-28H,19-20H2,1-3H3
InChIKey
WVPBYIUYYAHSEX-UHFFFAOYSA-N
Compound name
6-(benzenesulfonyl)-5-[1-(benzenesulfonyl)ethyl]-2-benzyl-7,7-dimethoxy-2-azabicyclo[2.2.2]octan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.16986 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.17714 232.7
[M+Na]+ 606.15908 233.3
[M-H]- 582.16258 233.6
[M+NH4]+ 601.20368 239.7
[M+K]+ 622.13302 231.4
[M+H-H2O]+ 566.16712 223.8
[M+HCOO]- 628.16806 228.5
[M+CH3COO]- 642.18371 253.1
[M+Na-2H]- 604.14453 243.4
[M]+ 583.16931 241.9
[M]- 583.17041 241.9
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.