PubChemLite - 1-[2-(diethylamino)ethyl]-4-(3-fluoro-4-methylbenzoyl)-3-hydroxy-5-(4-propoxyphenyl)-1,5-dihydro-2h-pyrrol-2-one (C27H33FN2O4)

Structural Information

Molecular Formula

SMILES

CCCOC1=CC=C(C=C1)C2/C(=C(\C3=CC(=C(C=C3)C)F)/O)/C(=O)C(=O)N2CCN(CC)CC

InChI

InChI=1S/C27H33FN2O4/c1-5-16-34-21-12-10-19(11-13-21)24-23(25(31)20-9-8-18(4)22(28)17-20)26(32)27(33)30(24)15-14-29(6-2)7-3/h8-13,17,24,31H,5-7,14-16H2,1-4H3/b25-23-

InChIKey

PINBXBHBQTZINR-BZZOAKBMSA-N

Compound name

(4Z)-1-[2-(diethylamino)ethyl]-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-5-(4-propoxyphenyl)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]+	469.24971	216.1
[M+Na]+	491.23165	221.2
[M-H]-	467.23515	223.0
[M+NH4]+	486.27625	224.5
[M+K]+	507.20559	215.9
[M+H-H2O]+	451.23969	205.4
[M+HCOO]-	513.24063	233.1
[M+CH3COO]-	527.25628	243.0
[M+Na-2H]-	489.21710	208.2
[M]+	468.24188	218.8
[M]-	468.24298	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.24971

216.1

[M+Na]+

491.23165

221.2

[M-H]-

467.23515

223.0

[M+NH4]+

486.27625

224.5

[M+K]+

507.20559

215.9

[M+H-H2O]+

451.23969

205.4

[M+HCOO]-

513.24063

233.1

[M+CH3COO]-

527.25628

243.0

[M+Na-2H]-

489.21710

208.2

[M]+

468.24188

218.8

[M]-

468.24298

218.8

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

1-[2-(diethylamino)ethyl]-4-(3-fluoro-4-methylbenzoyl)-3-hydroxy-5-(4-propoxyphenyl)-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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