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	238.0
[M+Na]+	585.20297	247.7
[M+NH4]+	580.24757	240.7
[M+K]+	601.17691	244.9
[M-H]-	561.20647	240.8
[M+Na-2H]-	583.18842	241.2
[M]+	562.21320	240.4
[M]-	562.21430	240.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.22103

238.0

[M+Na]+

585.20297

247.7

[M+NH4]+

580.24757

240.7

[M+K]+

601.17691

244.9

[M-H]-

561.20647

240.8

[M+Na-2H]-

583.18842

241.2

[M]+

562.21320

240.4

[M]-

562.21430

240.4

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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