PubChemLite - 5-(4-butoxyphenyl)-4-(3-fluoro-4-methylbenzoyl)-3-hydroxy-1-(3-pyridinylmethyl)-1,5-dihydro-2h-pyrrol-2-one (C28H27FN2O4)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)C2/C(=C(\C3=CC(=C(C=C3)C)F)/O)/C(=O)C(=O)N2CC4=CN=CC=C4

InChI

InChI=1S/C28H27FN2O4/c1-3-4-14-35-22-11-9-20(10-12-22)25-24(26(32)21-8-7-18(2)23(29)15-21)27(33)28(34)31(25)17-19-6-5-13-30-16-19/h5-13,15-16,25,32H,3-4,14,17H2,1-2H3/b26-24-

InChIKey

RHIFPTJVWYDMPP-LCUIJRPUSA-N

Compound name

(4Z)-5-(4-butoxyphenyl)-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]+	475.20278	217.1
[M+Na]+	497.18472	223.5
[M-H]-	473.18822	224.7
[M+NH4]+	492.22932	222.8
[M+K]+	513.15866	215.9
[M+H-H2O]+	457.19276	204.6
[M+HCOO]-	519.19370	231.9
[M+CH3COO]-	533.20935	236.3
[M+Na-2H]-	495.17017	210.6
[M]+	474.19495	217.2
[M]-	474.19605	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.20278

217.1

[M+Na]+

497.18472

223.5

[M-H]-

473.18822

224.7

[M+NH4]+

492.22932

222.8

[M+K]+

513.15866

215.9

[M+H-H2O]+

457.19276

204.6

[M+HCOO]-

519.19370

231.9

[M+CH3COO]-

533.20935

236.3

[M+Na-2H]-

495.17017

210.6

[M]+

474.19495

217.2

[M]-

474.19605

217.2

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-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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