CID 15958393

Chembl210286

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1N2C[C@H](CC2=O)C3=CC(=C(C=C3)OC)OC4CCCC4

InChI

InChI=1S/C23H27NO3/c1-16-7-3-6-10-20(16)24-15-18(14-23(24)25)17-11-12-21(26-2)22(13-17)27-19-8-4-5-9-19/h3,6-7,10-13,18-19H,4-5,8-9,14-15H2,1-2H3/t18-/m0/s1

InChIKey

SEKJSKPZFWIVQR-SFHVURJKSA-N

Compound name

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

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 3
Patents: 365.1991 Da
Monoisotopic Mass: 4.3
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]+	366.20638	188.9
[M+Na]+	388.18832	194.2
[M-H]-	364.19182	200.3
[M+NH4]+	383.23292	203.1
[M+K]+	404.16226	189.5
[M+H-H2O]+	348.19636	179.7
[M+HCOO]-	410.19730	208.1
[M+CH3COO]-	424.21295	199.0
[M+Na-2H]-	386.17377	183.8
[M]+	365.19855	187.7
[M]-	365.19965	187.7

Literature stripe

Patent stripe