CID 11743380

Chembl377031

Structural Information

Molecular Formula
C23H27NO5S
SMILES
COC1=C(C=C(C=C1)[C@H]2CC(=O)N(C2)C3=CC=C(C=C3)S(=O)(=O)C)OC4CCCC4
InChI
InChI=1S/C23H27NO5S/c1-28-21-12-7-16(13-22(21)29-19-5-3-4-6-19)17-14-23(25)24(15-17)18-8-10-20(11-9-18)30(2,26)27/h7-13,17,19H,3-6,14-15H2,1-2H3/t17-/m0/s1
InChIKey
GZCVMXHJFSMVTL-KRWDZBQOSA-N
Compound name
(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(4-methylsulfonylphenyl)pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

429.16098 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.16826 203.3
[M+Na]+ 452.15020 209.5
[M-H]- 428.15370 215.2
[M+NH4]+ 447.19480 215.6
[M+K]+ 468.12414 205.5
[M+H-H2O]+ 412.15824 195.9
[M+HCOO]- 474.15918 217.2
[M+CH3COO]- 488.17483 222.7
[M+Na-2H]- 450.13565 198.1
[M]+ 429.16043 206.0
[M]- 429.16153 206.0
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