PubChemLite - Ethyl 2-[3-(4-butoxybenzoyl)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C31H34N2O8S)

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(=C(C=C4)OCC)OC)/O

InChI

InChI=1S/C31H34N2O8S/c1-6-9-16-41-21-13-10-19(11-14-21)26(34)24-25(20-12-15-22(39-7-2)23(17-20)38-5)33(29(36)27(24)35)31-32-18(4)28(42-31)30(37)40-8-3/h10-15,17,25,34H,6-9,16H2,1-5H3/b26-24-

InChIKey

WCSXOYGBIYPIMA-LCUIJRPUSA-N

Compound name

ethyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-ethoxy-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]+	595.21088	241.7
[M+Na]+	617.19282	246.5
[M-H]-	593.19632	251.6
[M+NH4]+	612.23742	245.2
[M+K]+	633.16676	242.7
[M+H-H2O]+	577.20086	233.0
[M+HCOO]-	639.20180	252.7
[M+CH3COO]-	653.21745	256.1
[M+Na-2H]-	615.17827	230.2
[M]+	594.20305	252.4
[M]-	594.20415	252.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.21088

241.7

[M+Na]+

617.19282

246.5

[M-H]-

593.19632

251.6

[M+NH4]+

612.23742

245.2

[M+K]+

633.16676

242.7

[M+H-H2O]+

577.20086

233.0

[M+HCOO]-

639.20180

252.7

[M+CH3COO]-

653.21745

256.1

[M+Na-2H]-

615.17827

230.2

[M]+

594.20305

252.4

[M]-

594.20415

252.4

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)-2-(4-ethoxy-3-methoxyphenyl)-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

Literature stripe

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