PubChemLite - 5-(4-butoxyphenyl)-4-(3-fluoro-4-methoxybenzoyl)-3-hydroxy-1-(3-pyridinylmethyl)-1,5-dihydro-2h-pyrrol-2-one (C28H27FN2O5)

Structural Information

Molecular Formula

SMILES

CCCCOC1=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/C28H27FN2O5/c1-3-4-14-36-21-10-7-19(8-11-21)25-24(26(32)20-9-12-23(35-2)22(29)15-20)27(33)28(34)31(25)17-18-6-5-13-30-16-18/h5-13,15-16,25,32H,3-4,14,17H2,1-2H3/b26-24-

InChIKey

QIVJDLPHJRMYJZ-LCUIJRPUSA-N

Compound name

(4Z)-5-(4-butoxyphenyl)-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]+	491.19768	219.5
[M+Na]+	513.17962	225.5
[M-H]-	489.18312	227.1
[M+NH4]+	508.22422	224.4
[M+K]+	529.15356	218.8
[M+H-H2O]+	473.18766	206.8
[M+HCOO]-	535.18860	234.4
[M+CH3COO]-	549.20425	238.5
[M+Na-2H]-	511.16507	213.2
[M]+	490.18985	220.9
[M]-	490.19095	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.19768

219.5

[M+Na]+

513.17962

225.5

[M-H]-

489.18312

227.1

[M+NH4]+

508.22422

224.4

[M+K]+

529.15356

218.8

[M+H-H2O]+

473.18766

206.8

[M+HCOO]-

535.18860

234.4

[M+CH3COO]-

549.20425

238.5

[M+Na-2H]-

511.16507

213.2

[M]+

490.18985

220.9

[M]-

490.19095

220.9

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

5-(4-butoxyphenyl)-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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