PubChemLite - Ethyl 2-[3-(4-butoxybenzoyl)-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C30H32N2O6S)

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)CC)/O

InChI

InChI=1S/C30H32N2O6S/c1-5-8-17-38-22-15-13-21(14-16-22)25(33)23-24(20-11-9-19(6-2)10-12-20)32(28(35)26(23)34)30-31-18(4)27(39-30)29(36)37-7-3/h9-16,24,33H,5-8,17H2,1-4H3/b25-23-

InChIKey

QKYMDIZEIQGXDJ-BZZOAKBMSA-N

Compound name

ethyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-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]+	549.20538	233.8
[M+Na]+	571.18732	239.4
[M-H]-	547.19082	243.7
[M+NH4]+	566.23192	239.4
[M+K]+	587.16126	233.8
[M+H-H2O]+	531.19536	225.2
[M+HCOO]-	593.19630	245.0
[M+CH3COO]-	607.21195	247.7
[M+Na-2H]-	569.17277	222.3
[M]+	548.19755	241.2
[M]-	548.19865	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.20538

233.8

[M+Na]+

571.18732

239.4

[M-H]-

547.19082

243.7

[M+NH4]+

566.23192

239.4

[M+K]+

587.16126

233.8

[M+H-H2O]+

531.19536

225.2

[M+HCOO]-

593.19630

245.0

[M+CH3COO]-

607.21195

247.7

[M+Na-2H]-

569.17277

222.3

[M]+

548.19755

241.2

[M]-

548.19865

241.2

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-(4-ethylphenyl)-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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