PubChemLite - Allyl 2-[3-(4-butoxybenzoyl)-4-hydroxy-5-oxo-2-(3-pyridinyl)-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C28H27N3O6S)

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=CN=CC=C4)/O

InChI

InChI=1S/C28H27N3O6S/c1-4-6-15-36-20-11-9-18(10-12-20)23(32)21-22(19-8-7-13-29-16-19)31(26(34)24(21)33)28-30-17(3)25(38-28)27(35)37-14-5-2/h5,7-13,16,22,32H,2,4,6,14-15H2,1,3H3/b23-21-

InChIKey

YFVDKXZTMYBDMK-LNVKXUELSA-N

Compound name

prop-2-enyl 2-[(4Z)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-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]+	534.16933	228.3
[M+Na]+	556.15127	234.2
[M-H]-	532.15477	237.0
[M+NH4]+	551.19587	232.8
[M+K]+	572.12521	228.2
[M+H-H2O]+	516.15931	219.2
[M+HCOO]-	578.16025	239.2
[M+CH3COO]-	592.17590	242.7
[M+Na-2H]-	554.13672	218.1
[M]+	533.16150	234.3
[M]-	533.16260	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.16933

228.3

[M+Na]+

556.15127

234.2

[M-H]-

532.15477

237.0

[M+NH4]+

551.19587

232.8

[M+K]+

572.12521

228.2

[M+H-H2O]+

516.15931

219.2

[M+HCOO]-

578.16025

239.2

[M+CH3COO]-

592.17590

242.7

[M+Na-2H]-

554.13672

218.1

[M]+

533.16150

234.3

[M]-

533.16260

234.3

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)-4-hydroxy-5-oxo-2-(3-pyridinyl)-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

Patent stripe