PubChemLite - 5-(4-ethoxyphenyl)-4-(3-fluoro-4-methoxybenzoyl)-3-hydroxy-1-(3-pyridinylmethyl)-1,5-dihydro-2h-pyrrol-2-one (C26H23FN2O5)

Structural Information

Molecular Formula

SMILES

CCOC1=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/C26H23FN2O5/c1-3-34-19-9-6-17(7-10-19)23-22(24(30)18-8-11-21(33-2)20(27)13-18)25(31)26(32)29(23)15-16-5-4-12-28-14-16/h4-14,23,30H,3,15H2,1-2H3/b24-22-

InChIKey

GCNUMUKBFUIRRR-GYHWCHFESA-N

Compound name

(4Z)-5-(4-ethoxyphenyl)-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]+	463.16638	210.8
[M+Na]+	485.14832	217.9
[M-H]-	461.15182	218.9
[M+NH4]+	480.19292	216.9
[M+K]+	501.12226	211.5
[M+H-H2O]+	445.15636	198.6
[M+HCOO]-	507.15730	226.5
[M+CH3COO]-	521.17295	232.8
[M+Na-2H]-	483.13377	205.6
[M]+	462.15855	211.7
[M]-	462.15965	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.16638

210.8

[M+Na]+

485.14832

217.9

[M-H]-

461.15182

218.9

[M+NH4]+

480.19292

216.9

[M+K]+

501.12226

211.5

[M+H-H2O]+

445.15636

198.6

[M+HCOO]-

507.15730

226.5

[M+CH3COO]-

521.17295

232.8

[M+Na-2H]-

483.13377

205.6

[M]+

462.15855

211.7

[M]-

462.15965

211.7

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-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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