PubChemLite - Ethyl 2-[3-(4-butoxybenzoyl)-2-(4-fluorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C28H27FN2O6S)

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)F)/O

InChI

InChI=1S/C28H27FN2O6S/c1-4-6-15-37-20-13-9-18(10-14-20)23(32)21-22(17-7-11-19(29)12-8-17)31(26(34)24(21)33)28-30-16(3)25(38-28)27(35)36-5-2/h7-14,22,32H,4-6,15H2,1-3H3/b23-21-

InChIKey

UFMDOPQKOTVIMY-LNVKXUELSA-N

Compound name

ethyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-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]+	539.16468	228.3
[M+Na]+	561.14662	234.8
[M-H]-	537.15012	237.1
[M+NH4]+	556.19122	234.3
[M+K]+	577.12056	229.1
[M+H-H2O]+	521.15466	219.1
[M+HCOO]-	583.15560	239.1
[M+CH3COO]-	597.17125	244.6
[M+Na-2H]-	559.13207	217.1
[M]+	538.15685	234.2
[M]-	538.15795	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.16468

228.3

[M+Na]+

561.14662

234.8

[M-H]-

537.15012

237.1

[M+NH4]+

556.19122

234.3

[M+K]+

577.12056

229.1

[M+H-H2O]+

521.15466

219.1

[M+HCOO]-

583.15560

239.1

[M+CH3COO]-

597.17125

244.6

[M+Na-2H]-

559.13207

217.1

[M]+

538.15685

234.2

[M]-

538.15795

234.2

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-fluorophenyl)-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

Patent stripe