PubChemLite - Ethyl 2-[2-(4-ethoxy-3-methoxyphenyl)-3-(3-fluoro-4-methylbenzoyl)-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C28H27FN2O7S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C=C1)C2/C(=C(\C3=CC(=C(C=C3)C)F)/O)/C(=O)C(=O)N2C4=NC(=C(S4)C(=O)OCC)C)OC

InChI

InChI=1S/C28H27FN2O7S/c1-6-37-19-11-10-16(13-20(19)36-5)22-21(23(32)17-9-8-14(3)18(29)12-17)24(33)26(34)31(22)28-30-15(4)25(39-28)27(35)38-7-2/h8-13,22,32H,6-7H2,1-5H3/b23-21-

InChIKey

AEBVRDYQGNCHNB-LNVKXUELSA-N

Compound name

ethyl 2-[(3Z)-2-(4-ethoxy-3-methoxyphenyl)-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]+	555.15958	230.0
[M+Na]+	577.14152	237.5
[M-H]-	553.14502	239.5
[M+NH4]+	572.18612	235.7
[M+K]+	593.11546	232.9
[M+H-H2O]+	537.14956	221.4
[M+HCOO]-	599.15050	240.9
[M+CH3COO]-	613.16615	249.6
[M+Na-2H]-	575.12697	218.2
[M]+	554.15175	238.2
[M]-	554.15285	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.15958

230.0

[M+Na]+

577.14152

237.5

[M-H]-

553.14502

239.5

[M+NH4]+

572.18612

235.7

[M+K]+

593.11546

232.9

[M+H-H2O]+

537.14956

221.4

[M+HCOO]-

599.15050

240.9

[M+CH3COO]-

613.16615

249.6

[M+Na-2H]-

575.12697

218.2

[M]+

554.15175

238.2

[M]-

554.15285

238.2

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-ethoxy-3-methoxyphenyl)-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

Literature stripe

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