PubChemLite - Ethyl 2-[2-(4-tert-butylphenyl)-3-(3-fluoro-4-methylbenzoyl)-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C29H29FN2O5S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C(S1)N2C(/C(=C(\C3=CC(=C(C=C3)C)F)/O)/C(=O)C2=O)C4=CC=C(C=C4)C(C)(C)C)C

InChI

InChI=1S/C29H29FN2O5S/c1-7-37-27(36)25-16(3)31-28(38-25)32-22(17-10-12-19(13-11-17)29(4,5)6)21(24(34)26(32)35)23(33)18-9-8-15(2)20(30)14-18/h8-14,22,33H,7H2,1-6H3/b23-21-

InChIKey

RIAYRWIRJKJIAP-LNVKXUELSA-N

Compound name

ethyl 2-[(3Z)-2-(4-tert-butylphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-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]+	537.18538	229.5
[M+Na]+	559.16732	237.0
[M-H]-	535.17082	238.9
[M+NH4]+	554.21192	236.2
[M+K]+	575.14126	231.3
[M+H-H2O]+	519.17536	221.5
[M+HCOO]-	581.17630	238.3
[M+CH3COO]-	595.19195	246.5
[M+Na-2H]-	557.15277	218.5
[M]+	536.17755	234.3
[M]-	536.17865	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.18538

229.5

[M+Na]+

559.16732

237.0

[M-H]-

535.17082

238.9

[M+NH4]+

554.21192

236.2

[M+K]+

575.14126

231.3

[M+H-H2O]+

519.17536

221.5

[M+HCOO]-

581.17630

238.3

[M+CH3COO]-

595.19195

246.5

[M+Na-2H]-

557.15277

218.5

[M]+

536.17755

234.3

[M]-

536.17865

234.3

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

Ethyl 2-[2-(4-tert-butylphenyl)-3-(3-fluoro-4-methylbenzoyl)-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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