CID 15958398

Chembl426135

Structural Information

Molecular Formula
C23H27NO4S
SMILES
COC1=C(C=C(C=C1)[C@H]2CC(=O)N(C2)C3=CC(=CC=C3)S(=O)C)OC4CCCC4
InChI
InChI=1S/C23H27NO4S/c1-27-21-11-10-16(12-22(21)28-19-7-3-4-8-19)17-13-23(25)24(15-17)18-6-5-9-20(14-18)29(2)26/h5-6,9-12,14,17,19H,3-4,7-8,13,15H2,1-2H3/t17-,29?/m0/s1
InChIKey
ASLGAGIXWVAZOC-PLKGVSPESA-N
Compound name
(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(3-methylsulfinylphenyl)pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
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

patents stripe