CID 9690123

Revatropate

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

3
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 177.9
[M+Na]+ 388.15530 185.6
[M+NH4]+ 383.19990 185.9
[M+K]+ 404.12924 178.4
[M-H]- 364.15880 175.2
[M+Na-2H]- 386.14075 176.1
[M]+ 365.16553 178.5
[M]- 365.16663 178.5
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

No patent data available for this compound.