CID 15958399

Chembl211602

Structural Information

Molecular Formula
C23H27NO4S
SMILES
COC1=C(C=C(C=C1)[C@H]2CC(=O)N(C2)C3=CC=C(C=C3)S(=O)C)OC4CCCC4
InChI
InChI=1S/C23H27NO4S/c1-27-21-12-7-16(13-22(21)28-19-5-3-4-6-19)17-14-23(25)24(15-17)18-8-10-20(11-9-18)29(2)26/h7-13,17,19H,3-6,14-15H2,1-2H3/t17-,29?/m0/s1
InChIKey
SLQGHFMGFHMPMA-PLKGVSPESA-N
Compound name
(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(4-methylsulfinylphenyl)pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.16608 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.17336 200.0
[M+Na]+ 436.15530 205.7
[M-H]- 412.15880 211.7
[M+NH4]+ 431.19990 212.9
[M+K]+ 452.12924 201.3
[M+H-H2O]+ 396.16334 192.1
[M+HCOO]- 458.16428 214.1
[M+CH3COO]- 472.17993 221.6
[M+Na-2H]- 434.14075 192.2
[M]+ 413.16553 201.9
[M]- 413.16663 201.9
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.