PubChemLite - Methyl 2-[2-[4-(allyloxy)phenyl]-3-(4-butoxybenzoyl)-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C30H30N2O7S)

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)OCC=C)/O

InChI

InChI=1S/C30H30N2O7S/c1-5-7-17-39-22-14-10-20(11-15-22)25(33)23-24(19-8-12-21(13-9-19)38-16-6-2)32(28(35)26(23)34)30-31-18(3)27(40-30)29(36)37-4/h6,8-15,24,33H,2,5,7,16-17H2,1,3-4H3/b25-23-

InChIKey

NLGPWSYLHJBTMT-BZZOAKBMSA-N

Compound name

methyl 2-[(4Z)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-prop-2-enoxyphenyl)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]+	563.18465	235.5
[M+Na]+	585.16659	240.8
[M-H]-	561.17009	245.3
[M+NH4]+	580.21119	240.2
[M+K]+	601.14053	235.5
[M+H-H2O]+	545.17463	226.8
[M+HCOO]-	607.17557	246.9
[M+CH3COO]-	621.19122	249.3
[M+Na-2H]-	583.15204	224.4
[M]+	562.17682	243.5
[M]-	562.17792	243.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.18465

235.5

[M+Na]+

585.16659

240.8

[M-H]-

561.17009

245.3

[M+NH4]+

580.21119

240.2

[M+K]+

601.14053

235.5

[M+H-H2O]+

545.17463

226.8

[M+HCOO]-

607.17557

246.9

[M+CH3COO]-

621.19122

249.3

[M+Na-2H]-

583.15204

224.4

[M]+

562.17682

243.5

[M]-

562.17792

243.5

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

Methyl 2-[2-[4-(allyloxy)phenyl]-3-(4-butoxybenzoyl)-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

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