PubChemLite - Ethyl 2-[3-[4-(benzyloxy)-2-methylbenzoyl]-2-(4-ethylphenyl)-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C34H32N2O6S)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)C2/C(=C(\C3=C(C=C(C=C3)OCC4=CC=CC=C4)C)/O)/C(=O)C(=O)N2C5=NC(=C(S5)C(=O)OCC)C

InChI

InChI=1S/C34H32N2O6S/c1-5-22-12-14-24(15-13-22)28-27(30(38)32(39)36(28)34-35-21(4)31(43-34)33(40)41-6-2)29(37)26-17-16-25(18-20(26)3)42-19-23-10-8-7-9-11-23/h7-18,28,37H,5-6,19H2,1-4H3/b29-27-

InChIKey

QVRVMMYEBJPTOG-OHYPFYFLSA-N

Compound name

ethyl 2-[(3Z)-2-(4-ethylphenyl)-3-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-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]+	597.20538	245.6
[M+Na]+	619.18732	251.1
[M-H]-	595.19082	258.6
[M+NH4]+	614.23192	248.7
[M+K]+	635.16126	245.1
[M+H-H2O]+	579.19536	235.9
[M+HCOO]-	641.19630	256.5
[M+CH3COO]-	655.21195	256.6
[M+Na-2H]-	617.17277	233.6
[M]+	596.19755	251.9
[M]-	596.19865	251.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.20538

245.6

[M+Na]+

619.18732

251.1

[M-H]-

595.19082

258.6

[M+NH4]+

614.23192

248.7

[M+K]+

635.16126

245.1

[M+H-H2O]+

579.19536

235.9

[M+HCOO]-

641.19630

256.5

[M+CH3COO]-

655.21195

256.6

[M+Na-2H]-

617.17277

233.6

[M]+

596.19755

251.9

[M]-

596.19865

251.9

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-(benzyloxy)-2-methylbenzoyl]-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

Literature stripe

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