PubChemLite - 5-(4-ethoxyphenyl)-4-(3-fluoro-4-methylbenzoyl)-3-hydroxy-1-[(pyridin-3-yl)methyl]-2,5-dihydro-1h-pyrrol-2-one (C26H23FN2O4)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C2C(=C(C3=CC(=C(C=C3)C)F)O)C(=O)C(=O)N2CC4=CN=CC=C4

InChI

InChI=1S/C26H23FN2O4/c1-3-33-20-10-8-18(9-11-20)23-22(24(30)19-7-6-16(2)21(27)13-19)25(31)26(32)29(23)15-17-5-4-12-28-14-17/h4-14,23,30H,3,15H2,1-2H3

InChIKey

AHQGTVOEIDCQML-UHFFFAOYSA-N

Compound name

5-(4-ethoxyphenyl)-4-[(3-fluoro-4-methylphenyl)-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]+	447.17146	208.4
[M+Na]+	469.15340	215.8
[M-H]-	445.15690	216.5
[M+NH4]+	464.19800	215.3
[M+K]+	485.12734	208.6
[M+H-H2O]+	429.16144	196.3
[M+HCOO]-	491.16238	223.9
[M+CH3COO]-	505.17803	230.6
[M+Na-2H]-	467.13885	202.9
[M]+	446.16363	207.9
[M]-	446.16473	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.17146

208.4

[M+Na]+

469.15340

215.8

[M-H]-

445.15690

216.5

[M+NH4]+

464.19800

215.3

[M+K]+

485.12734

208.6

[M+H-H2O]+

429.16144

196.3

[M+HCOO]-

491.16238

223.9

[M+CH3COO]-

505.17803

230.6

[M+Na-2H]-

467.13885

202.9

[M]+

446.16363

207.9

[M]-

446.16473

207.9

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

5-(4-ethoxyphenyl)-4-(3-fluoro-4-methylbenzoyl)-3-hydroxy-1-[(pyridin-3-yl)methyl]-2,5-dihydro-1h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe