PubChemLite - 1-[2-(diethylamino)ethyl]-4-(3,4-dimethoxybenzoyl)-3-hydroxy-5-(4-propoxyphenyl)-1,5-dihydro-2h-pyrrol-2-one (C28H36N2O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H36N2O6/c1-6-17-36-21-12-9-19(10-13-21)25-24(26(31)20-11-14-22(34-4)23(18-20)35-5)27(32)28(33)30(25)16-15-29(7-2)8-3/h9-14,18,25,31H,6-8,15-17H2,1-5H3/b26-24-

InChIKey

AISKFLHLLNJDGJ-LCUIJRPUSA-N

Compound name

(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-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]+	497.26460	221.9
[M+Na]+	519.24654	225.8
[M-H]-	495.25004	229.9
[M+NH4]+	514.29114	228.9
[M+K]+	535.22048	222.5
[M+H-H2O]+	479.25458	211.6
[M+HCOO]-	541.25552	239.8
[M+CH3COO]-	555.27117	247.6
[M+Na-2H]-	517.23199	214.7
[M]+	496.25677	228.7
[M]-	496.25787	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.26460

221.9

[M+Na]+

519.24654

225.8

[M-H]-

495.25004

229.9

[M+NH4]+

514.29114

228.9

[M+K]+

535.22048

222.5

[M+H-H2O]+

479.25458

211.6

[M+HCOO]-

541.25552

239.8

[M+CH3COO]-

555.27117

247.6

[M+Na-2H]-

517.23199

214.7

[M]+

496.25677

228.7

[M]-

496.25787

228.7

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-(3,4-dimethoxybenzoyl)-3-hydroxy-5-(4-propoxyphenyl)-1,5-dihydro-2h-pyrrol-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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