1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-(3-fluoro-4-methylbenzoyl)-3-hydroxy-2,5-dihydro-1h-pyrrol-2-one (C26H31FN2O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN1C(C(=C(C2=CC(=C(C=C2)C)F)O)C(=O)C1=O)C3=CC=C(C=C3)OCC

InChI

InChI=1S/C26H31FN2O4/c1-5-28(6-2)14-15-29-23(18-10-12-20(13-11-18)33-7-3)22(25(31)26(29)32)24(30)19-9-8-17(4)21(27)16-19/h8-13,16,23,30H,5-7,14-15H2,1-4H3

InChIKey

QASQYXHXGFPEOE-UHFFFAOYSA-N

Compound name

1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-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]+	455.234056	211.6
[M+Na]+	477.215998	217.2
[M-H]-	453.219504	218.8
[M+NH4]+	472.260603	220.7
[M+K]+	493.189938	212.1
[M+H-H2O]+	437.224040	201.1
[M+HCOO]-	499.224981	229.0
[M+CH3COO]-	513.240631	240.1
[M+Na-2H]-	475.201446	204.3
[M]+	454.22623142	214.0
[M]-	454.22732858	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.234056

211.6

[M+Na]+

477.215998

217.2

[M-H]-

453.219504

218.8

[M+NH4]+

472.260603

220.7

[M+K]+

493.189938

212.1

[M+H-H2O]+

437.224040

201.1

[M+HCOO]-

499.224981

229.0

[M+CH3COO]-

513.240631

240.1

[M+Na-2H]-

475.201446

204.3

[M]+

454.22623142

214.0

[M]-

454.22732858

214.0

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe