PubChemLite - Methyl 2-[3-(4-butoxybenzoyl)-4-hydroxy-2-(4-isopropylphenyl)-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C30H32N2O6S)

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(C)C)/O

InChI

InChI=1S/C30H32N2O6S/c1-6-7-16-38-22-14-12-21(13-15-22)25(33)23-24(20-10-8-19(9-11-20)17(2)3)32(28(35)26(23)34)30-31-18(4)27(39-30)29(36)37-5/h8-15,17,24,33H,6-7,16H2,1-5H3/b25-23-

InChIKey

ALULIPZIPWVWOA-BZZOAKBMSA-N

Compound name

methyl 2-[(4Z)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-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]+	549.20538	233.7
[M+Na]+	571.18732	243.6
[M+NH4]+	566.23192	236.6
[M+K]+	587.16126	240.5
[M-H]-	547.19082	236.8
[M+Na-2H]-	569.17277	236.7
[M]+	548.19755	236.1
[M]-	548.19865	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.20538

233.7

[M+Na]+

571.18732

243.6

[M+NH4]+

566.23192

236.6

[M+K]+

587.16126

240.5

[M-H]-

547.19082

236.8

[M+Na-2H]-

569.17277

236.7

[M]+

548.19755

236.1

[M]-

548.19865

236.1

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-isopropylphenyl)-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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