PubChemLite - 1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)-4-(3-fluoro-4-methylbenzoyl)-3-hydroxy-1,5-dihydro-2h-pyrrol-2-one (C26H31FN2O3)

Structural Information

Molecular Formula

SMILES

CCC1=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/C26H31FN2O3/c1-5-18-9-12-19(13-10-18)23-22(24(30)20-11-8-17(4)21(27)16-20)25(31)26(32)29(23)15-14-28(6-2)7-3/h8-13,16,23,30H,5-7,14-15H2,1-4H3/b24-22-

InChIKey

HLNDCYHXXSJPFF-GYHWCHFESA-N

Compound name

(4Z)-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]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]+	439.23915	208.9
[M+Na]+	461.22109	214.8
[M-H]-	437.22459	216.1
[M+NH4]+	456.26569	218.8
[M+K]+	477.19503	208.9
[M+H-H2O]+	421.22913	198.6
[M+HCOO]-	483.23007	226.1
[M+CH3COO]-	497.24572	237.9
[M+Na-2H]-	459.20654	201.3
[M]+	438.23132	209.9
[M]-	438.23242	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.23915

208.9

[M+Na]+

461.22109

214.8

[M-H]-

437.22459

216.1

[M+NH4]+

456.26569

218.8

[M+K]+

477.19503

208.9

[M+H-H2O]+

421.22913

198.6

[M+HCOO]-

483.23007

226.1

[M+CH3COO]-

497.24572

237.9

[M+Na-2H]-

459.20654

201.3

[M]+

438.23132

209.9

[M]-

438.23242

209.9

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe