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	241.3
[M+Na]+	603.17712	250.2
[M+NH4]+	598.22172	242.7
[M+K]+	619.15106	247.9
[M-H]-	579.18062	243.2
[M+Na-2H]-	601.16257	242.8
[M]+	580.18735	243.0
[M]-	580.18845	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.19518

241.3

[M+Na]+

603.17712

250.2

[M+NH4]+

598.22172

242.7

[M+K]+

619.15106

247.9

[M-H]-

579.18062

243.2

[M+Na-2H]-

601.16257

242.8

[M]+

580.18735

243.0

[M]-

580.18845

243.0

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

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