PubChemLite - Ethyl 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 (C32H36N2O6S)

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)C)/O

InChI

InChI=1S/C32H36N2O6S/c1-7-9-18-40-23-16-12-21(13-17-23)26(35)24-25(20-10-14-22(15-11-20)32(4,5)6)34(29(37)27(24)36)31-33-19(3)28(41-31)30(38)39-8-2/h10-17,25,35H,7-9,18H2,1-6H3/b26-24-

InChIKey

UQGRRVMCNGVBSV-LCUIJRPUSA-N

Compound name

ethyl 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]+	577.23671	241.9
[M+Na]+	599.21865	246.7
[M-H]-	575.22215	251.7
[M+NH4]+	594.26325	246.5
[M+K]+	615.19259	241.8
[M+H-H2O]+	559.22669	233.9
[M+HCOO]-	621.22763	250.9
[M+CH3COO]-	635.24328	253.1
[M+Na-2H]-	597.20410	231.3
[M]+	576.22888	249.4
[M]-	576.22998	249.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.23671

241.9

[M+Na]+

599.21865

246.7

[M-H]-

575.22215

251.7

[M+NH4]+

594.26325

246.5

[M+K]+

615.19259

241.8

[M+H-H2O]+

559.22669

233.9

[M+HCOO]-

621.22763

250.9

[M+CH3COO]-

635.24328

253.1

[M+Na-2H]-

597.20410

231.3

[M]+

576.22888

249.4

[M]-

576.22998

249.4

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-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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