PubChemLite - Methyl 2-[3-(4-butoxybenzoyl)-2-(4-butoxyphenyl)-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C31H34N2O7S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)C2/C(=C(\C3=CC=C(C=C3)OCCCC)/O)/C(=O)C(=O)N2C4=NC(=C(S4)C(=O)OC)C

InChI

InChI=1S/C31H34N2O7S/c1-5-7-17-39-22-13-9-20(10-14-22)25-24(26(34)21-11-15-23(16-12-21)40-18-8-6-2)27(35)29(36)33(25)31-32-19(3)28(41-31)30(37)38-4/h9-16,25,34H,5-8,17-18H2,1-4H3/b26-24-

InChIKey

SZCNJDPDEMEAGE-LCUIJRPUSA-N

Compound name

methyl 2-[(3Z)-2-(4-butoxyphenyl)-3-[(4-butoxyphenyl)-hydroxymethylidene]-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]+	579.21598	240.0
[M+Na]+	601.19792	244.5
[M-H]-	577.20142	249.5
[M+NH4]+	596.24252	244.1
[M+K]+	617.17186	239.7
[M+H-H2O]+	561.20596	231.1
[M+HCOO]-	623.20690	250.9
[M+CH3COO]-	637.22255	252.6
[M+Na-2H]-	599.18337	228.5
[M]+	578.20815	248.9
[M]-	578.20925	248.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.21598

240.0

[M+Na]+

601.19792

244.5

[M-H]-

577.20142

249.5

[M+NH4]+

596.24252

244.1

[M+K]+

617.17186

239.7

[M+H-H2O]+

561.20596

231.1

[M+HCOO]-

623.20690

250.9

[M+CH3COO]-

637.22255

252.6

[M+Na-2H]-

599.18337

228.5

[M]+

578.20815

248.9

[M]-

578.20925

248.9

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-butoxyphenyl)-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

Literature stripe

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