PubChemLite - Ethyl 2-[3-(4-butoxybenzoyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C30H32N2O8S)

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)O)OCC)/O

InChI

InChI=1S/C30H32N2O8S/c1-5-8-15-40-20-12-9-18(10-13-20)25(34)23-24(19-11-14-21(33)22(16-19)38-6-2)32(28(36)26(23)35)30-31-17(4)27(41-30)29(37)39-7-3/h9-14,16,24,33-34H,5-8,15H2,1-4H3/b25-23-

InChIKey

GQMGJFPMXDXTPY-BZZOAKBMSA-N

Compound name

ethyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-ethoxy-4-hydroxyphenyl)-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]+	581.19518	237.4
[M+Na]+	603.17712	242.1
[M-H]-	579.18062	246.2
[M+NH4]+	598.22172	240.9
[M+K]+	619.15106	237.9
[M+H-H2O]+	563.18516	229.2
[M+HCOO]-	625.18610	247.3
[M+CH3COO]-	639.20175	251.5
[M+Na-2H]-	601.16257	226.1
[M]+	580.18735	246.2
[M]-	580.18845	246.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.19518

237.4

[M+Na]+

603.17712

242.1

[M-H]-

579.18062

246.2

[M+NH4]+

598.22172

240.9

[M+K]+

619.15106

237.9

[M+H-H2O]+

563.18516

229.2

[M+HCOO]-

625.18610

247.3

[M+CH3COO]-

639.20175

251.5

[M+Na-2H]-

601.16257

226.1

[M]+

580.18735

246.2

[M]-

580.18845

246.2

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-(3-ethoxy-4-hydroxyphenyl)-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

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