PubChemLite - 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]+	437.24348	208.6
[M+Na]+	459.22542	213.2
[M-H]-	435.22892	216.7
[M+NH4]+	454.27002	218.2
[M+K]+	475.19936	208.5
[M+H-H2O]+	419.23346	198.8
[M+HCOO]-	481.23440	227.0
[M+CH3COO]-	495.25005	236.1
[M+Na-2H]-	457.21087	202.5
[M]+	436.23565	211.6
[M]-	436.23675	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.24348

208.6

[M+Na]+

459.22542

213.2

[M-H]-

435.22892

216.7

[M+NH4]+

454.27002

218.2

[M+K]+

475.19936

208.5

[M+H-H2O]+

419.23346

198.8

[M+HCOO]-

481.23440

227.0

[M+CH3COO]-

495.25005

236.1

[M+Na-2H]-

457.21087

202.5

[M]+

436.23565

211.6

[M]-

436.23675

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

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