CID 363682

Nsc628754

Structural Information

Molecular Formula
C22H23NO5S
SMILES
COC1(CC2C(=CC1N(C2=O)CC3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4)OC
InChI
InChI=1S/C22H23NO5S/c1-27-22(28-2)14-18-19(29(25,26)17-11-7-4-8-12-17)13-20(22)23(21(18)24)15-16-9-5-3-6-10-16/h3-13,18,20H,14-15H2,1-2H3
InChIKey
VKIBUDOIEIONMT-UHFFFAOYSA-N
Compound name
5-(benzenesulfonyl)-2-benzyl-7,7-dimethoxy-2-azabicyclo[2.2.2]oct-5-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.1297 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.13698 195.8
[M+Na]+ 436.11892 201.0
[M-H]- 412.12242 196.9
[M+NH4]+ 431.16352 211.1
[M+K]+ 452.09286 197.9
[M+H-H2O]+ 396.12696 187.3
[M+HCOO]- 458.12790 201.2
[M+CH3COO]- 472.14355 203.2
[M+Na-2H]- 434.10437 206.1
[M]+ 413.12915 204.8
[M]- 413.13025 204.8
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.