PubChemLite - 5-(4-butoxyphenyl)-1-[2-(diethylamino)ethyl]-4-(3-fluoro-4-methoxybenzoyl)-3-hydroxy-1,5-dihydro-2h-pyrrol-2-one (C28H35FN2O5)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)C2/C(=C(\C3=CC(=C(C=C3)OC)F)/O)/C(=O)C(=O)N2CCN(CC)CC

InChI

InChI=1S/C28H35FN2O5/c1-5-8-17-36-21-12-9-19(10-13-21)25-24(26(32)20-11-14-23(35-4)22(29)18-20)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

FQOGFFZDDGHIGB-LCUIJRPUSA-N

Compound name

(4Z)-5-(4-butoxyphenyl)-1-[2-(diethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-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]+	499.26028	222.9
[M+Na]+	521.24222	227.2
[M-H]-	497.24572	229.6
[M+NH4]+	516.28682	230.0
[M+K]+	537.21616	222.6
[M+H-H2O]+	481.25026	211.8
[M+HCOO]-	543.25120	239.7
[M+CH3COO]-	557.26685	248.0
[M+Na-2H]-	519.22767	214.8
[M]+	498.25245	227.3
[M]-	498.25355	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.26028

222.9

[M+Na]+

521.24222

227.2

[M-H]-

497.24572

229.6

[M+NH4]+

516.28682

230.0

[M+K]+

537.21616

222.6

[M+H-H2O]+

481.25026

211.8

[M+HCOO]-

543.25120

239.7

[M+CH3COO]-

557.26685

248.0

[M+Na-2H]-

519.22767

214.8

[M]+

498.25245

227.3

[M]-

498.25355

227.3

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-methoxybenzoyl)-3-hydroxy-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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