PubChemLite - 4-(4-butoxy-3-methylbenzoyl)-1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(pyridin-4-yl)-2,5-dihydro-1h-pyrrol-2-one (C25H31N3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H31N3O4/c1-5-6-15-32-20-8-7-19(16-17(20)2)23(29)21-22(18-9-11-26-12-10-18)28(14-13-27(3)4)25(31)24(21)30/h7-12,16,22,29H,5-6,13-15H2,1-4H3

InChIKey

BEHSMFBERMLQCK-UHFFFAOYSA-N

Compound name

4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-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]+	438.23873	208.3
[M+Na]+	460.22067	213.3
[M-H]-	436.22417	215.4
[M+NH4]+	455.26527	216.5
[M+K]+	476.19461	208.6
[M+H-H2O]+	420.22871	197.8
[M+HCOO]-	482.22965	225.8
[M+CH3COO]-	496.24530	235.9
[M+Na-2H]-	458.20612	202.8
[M]+	437.23090	211.5
[M]-	437.23200	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.23873

208.3

[M+Na]+

460.22067

213.3

[M-H]-

436.22417

215.4

[M+NH4]+

455.26527

216.5

[M+K]+

476.19461

208.6

[M+H-H2O]+

420.22871

197.8

[M+HCOO]-

482.22965

225.8

[M+CH3COO]-

496.24530

235.9

[M+Na-2H]-

458.20612

202.8

[M]+

437.23090

211.5

[M]-

437.23200

211.5

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-(pyridin-4-yl)-2,5-dihydro-1h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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