PubChemLite - Allyl 2-[3-(4-butoxybenzoyl)-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C29H27FN2O6S)

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)C)C4=CC(=CC=C4)F)/O

InChI

InChI=1S/C29H27FN2O6S/c1-4-6-15-37-21-12-10-18(11-13-21)24(33)22-23(19-8-7-9-20(30)16-19)32(27(35)25(22)34)29-31-17(3)26(39-29)28(36)38-14-5-2/h5,7-13,16,23,33H,2,4,6,14-15H2,1,3H3/b24-22-

InChIKey

IEGJPEIXTQKCCJ-GYHWCHFESA-N

Compound name

prop-2-enyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-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]+	551.16468	236.4
[M+Na]+	573.14662	245.7
[M+NH4]+	568.19122	238.4
[M+K]+	589.12056	241.7
[M-H]-	549.15012	237.8
[M+Na-2H]-	571.13207	238.5
[M]+	550.15685	238.1
[M]-	550.15795	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.16468

236.4

[M+Na]+

573.14662

245.7

[M+NH4]+

568.19122

238.4

[M+K]+

589.12056

241.7

[M-H]-

549.15012

237.8

[M+Na-2H]-

571.13207

238.5

[M]+

550.15685

238.1

[M]-

550.15795

238.1

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

Allyl 2-[3-(4-butoxybenzoyl)-2-(3-fluorophenyl)-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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