PubChemLite - 5-(4-butoxyphenyl)-1-[2-(diethylamino)ethyl]-4-(3-fluoro-4-methylbenzoyl)-3-hydroxy-1,5-dihydro-2h-pyrrol-2-one (C28H35FN2O4)

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)N2CCN(CC)CC

InChI

InChI=1S/C28H35FN2O4/c1-5-8-17-35-22-13-11-20(12-14-22)25-24(26(32)21-10-9-19(4)23(29)18-21)27(33)28(34)31(25)16-15-30(6-2)7-3/h9-14,18,25,32H,5-8,15-17H2,1-4H3/b26-24-

InChIKey

RIXMULOPPZFFAF-LCUIJRPUSA-N

Compound name

(4Z)-5-(4-butoxyphenyl)-1-[2-(diethylamino)ethyl]-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]+	483.26538	220.5
[M+Na]+	505.24732	225.1
[M-H]-	481.25082	227.2
[M+NH4]+	500.29192	228.4
[M+K]+	521.22126	219.7
[M+H-H2O]+	465.25536	209.6
[M+HCOO]-	527.25630	237.1
[M+CH3COO]-	541.27195	245.8
[M+Na-2H]-	503.23277	212.1
[M]+	482.25755	223.5
[M]-	482.25865	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.26538

220.5

[M+Na]+

505.24732

225.1

[M-H]-

481.25082

227.2

[M+NH4]+

500.29192

228.4

[M+K]+

521.22126

219.7

[M+H-H2O]+

465.25536

209.6

[M+HCOO]-

527.25630

237.1

[M+CH3COO]-

541.27195

245.8

[M+Na-2H]-

503.23277

212.1

[M]+

482.25755

223.5

[M]-

482.25865

223.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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