PubChemLite - Ethyl 2-[3-(4-butoxybenzoyl)-2-(4-ethoxyphenyl)-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C30H32N2O7S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)/C(=C/2\C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OCC)C)C4=CC=C(C=C4)OCC)/O

InChI

InChI=1S/C30H32N2O7S/c1-5-8-17-39-22-15-11-20(12-16-22)25(33)23-24(19-9-13-21(14-10-19)37-6-2)32(28(35)26(23)34)30-31-18(4)27(40-30)29(36)38-7-3/h9-16,24,33H,5-8,17H2,1-4H3/b25-23-

InChIKey

SDYNMZKWBZCRPO-BZZOAKBMSA-N

Compound name

ethyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

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]+	565.20028	235.9
[M+Na]+	587.18222	241.0
[M-H]-	563.18572	245.7
[M+NH4]+	582.22682	240.7
[M+K]+	603.15616	236.3
[M+H-H2O]+	547.19026	227.3
[M+HCOO]-	609.19120	247.3
[M+CH3COO]-	623.20685	249.8
[M+Na-2H]-	585.16767	224.9
[M]+	564.19245	244.6
[M]-	564.19355	244.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.20028

235.9

[M+Na]+

587.18222

241.0

[M-H]-

563.18572

245.7

[M+NH4]+

582.22682

240.7

[M+K]+

603.15616

236.3

[M+H-H2O]+

547.19026

227.3

[M+HCOO]-

609.19120

247.3

[M+CH3COO]-

623.20685

249.8

[M+Na-2H]-

585.16767

224.9

[M]+

564.19245

244.6

[M]-

564.19355

244.6

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

Ethyl 2-[3-(4-butoxybenzoyl)-2-(4-ethoxyphenyl)-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe