4-(4-butoxy-3-methylbenzoyl)-1-[2-(dimethylamino)ethyl]-3-hydroxy-5-phenyl-2,5-dihydro-1h-pyrrol-2-one (C26H32N2O4)

Structural Information

Molecular Formula

SMILES

CCCCOC1=C(C=C(C=C1)C(=C2C(N(C(=O)C2=O)CCN(C)C)C3=CC=CC=C3)O)C

InChI

InChI=1S/C26H32N2O4/c1-5-6-16-32-21-13-12-20(17-18(21)2)24(29)22-23(19-10-8-7-9-11-19)28(15-14-27(3)4)26(31)25(22)30/h7-13,17,23,29H,5-6,14-16H2,1-4H3

InChIKey

CURLXSAHDHKGQA-UHFFFAOYSA-N

Compound name

4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-phenylpyrrolidine-2,3-dione

Related CIDs

2D Structure

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]+	437.243476	208.6
[M+Na]+	459.225418	213.2
[M-H]-	435.228924	216.7
[M+NH4]+	454.270023	218.2
[M+K]+	475.199358	208.5
[M+H-H2O]+	419.233460	198.8
[M+HCOO]-	481.234401	227.0
[M+CH3COO]-	495.250051	236.1
[M+Na-2H]-	457.210866	202.5
[M]+	436.23565142	211.6
[M]-	436.23674858	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.243476

208.6

[M+Na]+

459.225418

213.2

[M-H]-

435.228924

216.7

[M+NH4]+

454.270023

218.2

[M+K]+

475.199358

208.5

[M+H-H2O]+

419.233460

198.8

[M+HCOO]-

481.234401

227.0

[M+CH3COO]-

495.250051

236.1

[M+Na-2H]-

457.210866

202.5

[M]+

436.23565142

211.6

[M]-

436.23674858

211.6

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

4-(4-butoxy-3-methylbenzoyl)-1-[2-(dimethylamino)ethyl]-3-hydroxy-5-phenyl-2,5-dihydro-1h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe