PubChemLite - 5-[4-(dimethylamino)phenyl]-4-(3-fluoro-4-methoxybenzoyl)-3-hydroxy-1-(3-pyridinylmethyl)-1,5-dihydro-2h-pyrrol-2-one (C26H24FN3O4)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)C2/C(=C(\C3=CC(=C(C=C3)OC)F)/O)/C(=O)C(=O)N2CC4=CN=CC=C4

InChI

InChI=1S/C26H24FN3O4/c1-29(2)19-9-6-17(7-10-19)23-22(24(31)18-8-11-21(34-3)20(27)13-18)25(32)26(33)30(23)15-16-5-4-12-28-14-16/h4-14,23,31H,15H2,1-3H3/b24-22-

InChIKey

DLTFDQAHQSXLQK-GYHWCHFESA-N

Compound name

(4Z)-5-[4-(dimethylamino)phenyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-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]+	462.18236	211.1
[M+Na]+	484.16430	217.6
[M-H]-	460.16780	220.6
[M+NH4]+	479.20890	217.7
[M+K]+	500.13824	211.9
[M+H-H2O]+	444.17234	198.7
[M+HCOO]-	506.17328	228.2
[M+CH3COO]-	520.18893	238.9
[M+Na-2H]-	482.14975	205.9
[M]+	461.17453	211.3
[M]-	461.17563	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.18236

211.1

[M+Na]+

484.16430

217.6

[M-H]-

460.16780

220.6

[M+NH4]+

479.20890

217.7

[M+K]+

500.13824

211.9

[M+H-H2O]+

444.17234

198.7

[M+HCOO]-

506.17328

228.2

[M+CH3COO]-

520.18893

238.9

[M+Na-2H]-

482.14975

205.9

[M]+

461.17453

211.3

[M]-

461.17563

211.3

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

5-[4-(dimethylamino)phenyl]-4-(3-fluoro-4-methoxybenzoyl)-3-hydroxy-1-(3-pyridinylmethyl)-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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