PubChemLite - 4-(3-fluoro-4-methylbenzoyl)-3-hydroxy-5-(4-pyridinyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2h-pyrrol-2-one (C23H18FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)/C(=C/2\C(N(C(=O)C2=O)CC3=CN=CC=C3)C4=CC=NC=C4)/O)F

InChI

InChI=1S/C23H18FN3O3/c1-14-4-5-17(11-18(14)24)21(28)19-20(16-6-9-25-10-7-16)27(23(30)22(19)29)13-15-3-2-8-26-12-15/h2-12,20,28H,13H2,1H3/b21-19-

InChIKey

GIGOQGRDNYCRJS-VZCXRCSSSA-N

Compound name

(4Z)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-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]+	404.14048	196.9
[M+Na]+	426.12242	205.1
[M-H]-	402.12592	203.8
[M+NH4]+	421.16702	204.1
[M+K]+	442.09636	197.2
[M+H-H2O]+	386.13046	184.5
[M+HCOO]-	448.13140	212.0
[M+CH3COO]-	462.14705	205.2
[M+Na-2H]-	424.10787	193.5
[M]+	403.13265	194.2
[M]-	403.13375	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.14048

196.9

[M+Na]+

426.12242

205.1

[M-H]-

402.12592

203.8

[M+NH4]+

421.16702

204.1

[M+K]+

442.09636

197.2

[M+H-H2O]+

386.13046

184.5

[M+HCOO]-

448.13140

212.0

[M+CH3COO]-

462.14705

205.2

[M+Na-2H]-

424.10787

193.5

[M]+

403.13265

194.2

[M]-

403.13375

194.2

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

4-(3-fluoro-4-methylbenzoyl)-3-hydroxy-5-(4-pyridinyl)-1-(3-pyridinylmethyl)-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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