PubChemLite - 5-[4-(dimethylamino)phenyl]-4-(3-fluoro-4-methylbenzoyl)-3-hydroxy-1-(3-pyridinylmethyl)-1,5-dihydro-2h-pyrrol-2-one (C26H24FN3O3)

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=C(C=C4)N(C)C)/O)F

InChI

InChI=1S/C26H24FN3O3/c1-16-6-7-19(13-21(16)27)24(31)22-23(18-8-10-20(11-9-18)29(2)3)30(26(33)25(22)32)15-17-5-4-12-28-14-17/h4-14,23,31H,15H2,1-3H3/b24-22-

InChIKey

BCLULUPJAJWVSP-GYHWCHFESA-N

Compound name

(4Z)-5-[4-(dimethylamino)phenyl]-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]+	446.18746	208.6
[M+Na]+	468.16940	215.4
[M-H]-	444.17290	218.1
[M+NH4]+	463.21400	215.9
[M+K]+	484.14334	208.9
[M+H-H2O]+	428.17744	196.4
[M+HCOO]-	490.17838	225.5
[M+CH3COO]-	504.19403	236.7
[M+Na-2H]-	466.15485	203.2
[M]+	445.17963	207.4
[M]-	445.18073	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.18746

208.6

[M+Na]+

468.16940

215.4

[M-H]-

444.17290

218.1

[M+NH4]+

463.21400

215.9

[M+K]+

484.14334

208.9

[M+H-H2O]+

428.17744

196.4

[M+HCOO]-

490.17838

225.5

[M+CH3COO]-

504.19403

236.7

[M+Na-2H]-

466.15485

203.2

[M]+

445.17963

207.4

[M]-

445.18073

207.4

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-methylbenzoyl)-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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