PubChemLite - Methyl 2-[3-(4-butoxybenzoyl)-4-hydroxy-2-(4-methylphenyl)-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C28H28N2O6S)

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)/O

InChI

InChI=1S/C28H28N2O6S/c1-5-6-15-36-20-13-11-19(12-14-20)23(31)21-22(18-9-7-16(2)8-10-18)30(26(33)24(21)32)28-29-17(3)25(37-28)27(34)35-4/h7-14,22,31H,5-6,15H2,1-4H3/b23-21-

InChIKey

RYBKDYPMOVGRPF-LNVKXUELSA-N

Compound name

methyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-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]+	521.17408	225.7
[M+Na]+	543.15602	232.2
[M-H]-	519.15952	235.9
[M+NH4]+	538.20062	232.5
[M+K]+	559.12996	227.0
[M+H-H2O]+	503.16406	217.5
[M+HCOO]-	565.16500	237.6
[M+CH3COO]-	579.18065	242.1
[M+Na-2H]-	541.14147	215.0
[M]+	520.16625	232.5
[M]-	520.16735	232.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.17408

225.7

[M+Na]+

543.15602

232.2

[M-H]-

519.15952

235.9

[M+NH4]+

538.20062

232.5

[M+K]+

559.12996

227.0

[M+H-H2O]+

503.16406

217.5

[M+HCOO]-

565.16500

237.6

[M+CH3COO]-

579.18065

242.1

[M+Na-2H]-

541.14147

215.0

[M]+

520.16625

232.5

[M]-

520.16735

232.5

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)-4-hydroxy-2-(4-methylphenyl)-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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