CID 10455323

Chembl210816

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)[C@H]2CC(=O)N(C2)C3=CC(=CC=C3)S(=O)(=O)C)OC4CCCC4

InChI

InChI=1S/C23H27NO5S/c1-28-21-11-10-16(12-22(21)29-19-7-3-4-8-19)17-13-23(25)24(15-17)18-6-5-9-20(14-18)30(2,26)27/h5-6,9-12,14,17,19H,3-4,7-8,13,15H2,1-2H3/t17-/m0/s1

InChIKey

SIKOMFLSJLVJSV-KRWDZBQOSA-N

Compound name

(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(3-methylsulfonylphenyl)pyrrolidin-2-one

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 4
Patents: 429.16098 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

Patent stripe