PubChemLite - Ethyl 2-[3-(4-butoxybenzoyl)-4-hydroxy-2-(4-isopropylphenyl)-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C31H34N2O6S)

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)C(C)C)/O

InChI

InChI=1S/C31H34N2O6S/c1-6-8-17-39-23-15-13-22(14-16-23)26(34)24-25(21-11-9-20(10-12-21)18(3)4)33(29(36)27(24)35)31-32-19(5)28(40-31)30(37)38-7-2/h9-16,18,25,34H,6-8,17H2,1-5H3/b26-24-

InChIKey

HEMOJEJSLIFRLJ-LCUIJRPUSA-N

Compound name

ethyl 2-[(4Z)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-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]+	563.22103	236.9
[M+Na]+	585.20297	241.6
[M-H]-	561.20647	246.7
[M+NH4]+	580.24757	241.9
[M+K]+	601.17691	236.6
[M+H-H2O]+	545.21101	228.6
[M+HCOO]-	607.21195	246.8
[M+CH3COO]-	621.22760	251.3
[M+Na-2H]-	583.18842	224.2
[M]+	562.21320	244.2
[M]-	562.21430	244.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.22103

236.9

[M+Na]+

585.20297

241.6

[M-H]-

561.20647

246.7

[M+NH4]+

580.24757

241.9

[M+K]+

601.17691

236.6

[M+H-H2O]+

545.21101

228.6

[M+HCOO]-

607.21195

246.8

[M+CH3COO]-

621.22760

251.3

[M+Na-2H]-

583.18842

224.2

[M]+

562.21320

244.2

[M]-

562.21430

244.2

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)-4-hydroxy-2-(4-isopropylphenyl)-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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