CID 363683

Nsc628755

Structural Information

Molecular Formula
C28H29NO7S2
SMILES
COC1(CC2C(C(C1N(C2=O)CC3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4)S(=O)(=O)C5=CC=CC=C5)OC
InChI
InChI=1S/C28H29NO7S2/c1-35-28(36-2)18-23-24(37(31,32)21-14-8-4-9-15-21)25(38(33,34)22-16-10-5-11-17-22)26(28)29(27(23)30)19-20-12-6-3-7-13-20/h3-17,23-26H,18-19H2,1-2H3
InChIKey
MAUOGJCYMNQDCN-UHFFFAOYSA-N
Compound name
5,6-bis(benzenesulfonyl)-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

555.13855 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.14583 226.3
[M+Na]+ 578.12777 228.5
[M-H]- 554.13127 227.9
[M+NH4]+ 573.17237 234.7
[M+K]+ 594.10171 226.0
[M+H-H2O]+ 538.13581 217.4
[M+HCOO]- 600.13675 223.9
[M+CH3COO]- 614.15240 229.9
[M+Na-2H]- 576.11322 238.3
[M]+ 555.13800 235.5
[M]- 555.13910 235.5
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.