PubChemLite - Ethyl 2-[3-(4-butoxybenzoyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C29H30N2O7S)

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)C4=CC(=CC=C4)OC)/O

InChI

InChI=1S/C29H30N2O7S/c1-5-7-15-38-20-13-11-18(12-14-20)24(32)22-23(19-9-8-10-21(16-19)36-4)31(27(34)25(22)33)29-30-17(3)26(39-29)28(35)37-6-2/h8-14,16,23,32H,5-7,15H2,1-4H3/b24-22-

InChIKey

IUIABYFXUCABEB-GYHWCHFESA-N

Compound name

ethyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-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]+	551.18465	231.9
[M+Na]+	573.16659	237.4
[M-H]-	549.17009	241.9
[M+NH4]+	568.21119	237.3
[M+K]+	589.14053	233.0
[M+H-H2O]+	533.17463	223.4
[M+HCOO]-	595.17557	243.6
[M+CH3COO]-	609.19122	247.1
[M+Na-2H]-	571.15204	221.3
[M]+	550.17682	240.3
[M]-	550.17792	240.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.18465

231.9

[M+Na]+

573.16659

237.4

[M-H]-

549.17009

241.9

[M+NH4]+

568.21119

237.3

[M+K]+

589.14053

233.0

[M+H-H2O]+

533.17463

223.4

[M+HCOO]-

595.17557

243.6

[M+CH3COO]-

609.19122

247.1

[M+Na-2H]-

571.15204

221.3

[M]+

550.17682

240.3

[M]-

550.17792

240.3

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

Ethyl 2-[3-(4-butoxybenzoyl)-4-hydroxy-2-(3-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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