CID 9690123

[(3r)-1-azabicyclo[2.2.2]octan-3-yl] (2r)-2-(hydroxymethyl)-4-[(s)-methylsulfinyl]-2-phenylbutanoate

Structural Information

Molecular Formula
C19H27NO4S
SMILES
C[S@](=O)CC[C@](CO)(C1=CC=CC=C1)C(=O)O[C@H]2CN3CCC2CC3
InChI
InChI=1S/C19H27NO4S/c1-25(23)12-9-19(14-21,16-5-3-2-4-6-16)18(22)24-17-13-20-10-7-15(17)8-11-20/h2-6,15,17,21H,7-14H2,1H3/t17-,19-,25-/m0/s1
InChIKey
VGXACJMXDYPFDB-KMEZTADASA-N
Compound name
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-(hydroxymethyl)-4-[(S)-methylsulfinyl]-2-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.16608 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.17336 184.8
[M+Na]+ 388.15530 184.6
[M-H]- 364.15880 179.8
[M+NH4]+ 383.19990 199.2
[M+K]+ 404.12924 182.3
[M+H-H2O]+ 348.16334 179.0
[M+HCOO]- 410.16428 184.8
[M+CH3COO]- 424.17993 214.7
[M+Na-2H]- 386.14075 191.5
[M]+ 365.16553 189.1
[M]- 365.16663 189.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe