PubChemLite - Methyl 2-[3-(4-butoxybenzoyl)-2-(4-tert-butylphenyl)-4-hydroxy-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)OC)C)C4=CC=C(C=C4)C(C)(C)C)/O

InChI

InChI=1S/C31H34N2O6S/c1-7-8-17-39-22-15-11-20(12-16-22)25(34)23-24(19-9-13-21(14-10-19)31(3,4)5)33(28(36)26(23)35)30-32-18(2)27(40-30)29(37)38-6/h9-16,24,34H,7-8,17H2,1-6H3/b25-23-

InChIKey

XCQAVNLDUYJJPH-BZZOAKBMSA-N

Compound name

methyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-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]+	563.22103	237.9
[M+Na]+	585.20297	243.2
[M-H]-	561.20647	247.9
[M+NH4]+	580.24757	243.1
[M+K]+	601.17691	238.4
[M+H-H2O]+	545.21101	230.0
[M+HCOO]-	607.21195	247.2
[M+CH3COO]-	621.22760	250.3
[M+Na-2H]-	583.18842	227.6
[M]+	562.21320	245.1
[M]-	562.21430	245.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.22103

237.9

[M+Na]+

585.20297

243.2

[M-H]-

561.20647

247.9

[M+NH4]+

580.24757

243.1

[M+K]+

601.17691

238.4

[M+H-H2O]+

545.21101

230.0

[M+HCOO]-

607.21195

247.2

[M+CH3COO]-

621.22760

250.3

[M+Na-2H]-

583.18842

227.6

[M]+

562.21320

245.1

[M]-

562.21430

245.1

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

Methyl 2-[3-(4-butoxybenzoyl)-2-(4-tert-butylphenyl)-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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