PubChemLite - Allyl 2-[3-(4-butoxybenzoyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C31H32N2O8S)

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)C)C4=CC(=C(C=C4)O)OCC)/O

InChI

InChI=1S/C31H32N2O8S/c1-5-8-16-40-21-12-9-19(10-13-21)26(35)24-25(20-11-14-22(34)23(17-20)39-7-3)33(29(37)27(24)36)31-32-18(4)28(42-31)30(38)41-15-6-2/h6,9-14,17,25,34-35H,2,5,7-8,15-16H2,1,3-4H3/b26-24-

InChIKey

UNBGLQAUEHDQBT-LCUIJRPUSA-N

Compound name

prop-2-enyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-ethoxy-4-hydroxyphenyl)-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]+	593.19518	240.9
[M+Na]+	615.17712	245.4
[M-H]-	591.18062	249.5
[M+NH4]+	610.22172	243.7
[M+K]+	631.15106	240.4
[M+H-H2O]+	575.18516	232.6
[M+HCOO]-	637.18610	250.6
[M+CH3COO]-	651.20175	253.8
[M+Na-2H]-	613.16257	229.1
[M]+	592.18735	249.2
[M]-	592.18845	249.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.19518

240.9

[M+Na]+

615.17712

245.4

[M-H]-

591.18062

249.5

[M+NH4]+

610.22172

243.7

[M+K]+

631.15106

240.4

[M+H-H2O]+

575.18516

232.6

[M+HCOO]-

637.18610

250.6

[M+CH3COO]-

651.20175

253.8

[M+Na-2H]-

613.16257

229.1

[M]+

592.18735

249.2

[M]-

592.18845

249.2

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

Allyl 2-[3-(4-butoxybenzoyl)-2-(3-ethoxy-4-hydroxyphenyl)-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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