PubChemLite - Methyl 2-[3-(4-butoxybenzoyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C28H28N2O7S)

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)OC)/O

InChI

InChI=1S/C28H28N2O7S/c1-5-6-15-37-20-13-9-18(10-14-20)23(31)21-22(17-7-11-19(35-3)12-8-17)30(26(33)24(21)32)28-29-16(2)25(38-28)27(34)36-4/h7-14,22,31H,5-6,15H2,1-4H3/b23-21-

InChIKey

NJBYWXOULUWFJQ-LNVKXUELSA-N

Compound name

methyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-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]+	537.16902	227.8
[M+Na]+	559.15096	233.9
[M-H]-	535.15446	238.1
[M+NH4]+	554.19556	233.8
[M+K]+	575.12490	229.5
[M+H-H2O]+	519.15900	219.5
[M+HCOO]-	581.15994	239.9
[M+CH3COO]-	595.17559	244.3
[M+Na-2H]-	557.13641	217.7
[M]+	536.16119	236.0
[M]-	536.16229	236.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.16902

227.8

[M+Na]+

559.15096

233.9

[M-H]-

535.15446

238.1

[M+NH4]+

554.19556

233.8

[M+K]+

575.12490

229.5

[M+H-H2O]+

519.15900

219.5

[M+HCOO]-

581.15994

239.9

[M+CH3COO]-

595.17559

244.3

[M+Na-2H]-

557.13641

217.7

[M]+

536.16119

236.0

[M]-

536.16229

236.0

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-methoxyphenyl)-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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