PubChemLite - Allyl 2-[3-(4-butoxybenzoyl)-2-(2-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=C4F)/O

InChI

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

InChIKey

KCICEZRPBVCAFD-GYHWCHFESA-N

Compound name

prop-2-enyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(2-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	231.9
[M+Na]+	573.14662	238.2
[M-H]-	549.15012	240.5
[M+NH4]+	568.19122	237.2
[M+K]+	589.12056	231.7
[M+H-H2O]+	533.15466	222.5
[M+HCOO]-	595.15560	242.5
[M+CH3COO]-	609.17125	246.8
[M+Na-2H]-	571.13207	220.2
[M]+	550.15685	237.4
[M]-	550.15795	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.16468

231.9

[M+Na]+

573.14662

238.2

[M-H]-

549.15012

240.5

[M+NH4]+

568.19122

237.2

[M+K]+

589.12056

231.7

[M+H-H2O]+

533.15466

222.5

[M+HCOO]-

595.15560

242.5

[M+CH3COO]-

609.17125

246.8

[M+Na-2H]-

571.13207

220.2

[M]+

550.15685

237.4

[M]-

550.15795

237.4

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-(2-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

Literature stripe

Patent stripe