PubChemLite - Allyl 2-[2-(4-ethoxy-3-methoxyphenyl)-3-(3-fluoro-4-methylbenzoyl)-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C29H27FN2O7S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C=C1)C2/C(=C(\C3=CC(=C(C=C3)C)F)/O)/C(=O)C(=O)N2C4=NC(=C(S4)C(=O)OCC=C)C)OC

InChI

InChI=1S/C29H27FN2O7S/c1-6-12-39-28(36)26-16(4)31-29(40-26)32-23(17-10-11-20(38-7-2)21(14-17)37-5)22(25(34)27(32)35)24(33)18-9-8-15(3)19(30)13-18/h6,8-11,13-14,23,33H,1,7,12H2,2-5H3/b24-22-

InChIKey

SYJOKHDKOPVZAC-GYHWCHFESA-N

Compound name

prop-2-enyl 2-[(3Z)-2-(4-ethoxy-3-methoxyphenyl)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-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]+	567.15958	233.5
[M+Na]+	589.14152	240.8
[M-H]-	565.14502	242.8
[M+NH4]+	584.18612	238.5
[M+K]+	605.11546	235.4
[M+H-H2O]+	549.14956	224.8
[M+HCOO]-	611.15050	244.2
[M+CH3COO]-	625.16615	251.8
[M+Na-2H]-	587.12697	221.2
[M]+	566.15175	241.2
[M]-	566.15285	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.15958

233.5

[M+Na]+

589.14152

240.8

[M-H]-

565.14502

242.8

[M+NH4]+

584.18612

238.5

[M+K]+

605.11546

235.4

[M+H-H2O]+

549.14956

224.8

[M+HCOO]-

611.15050

244.2

[M+CH3COO]-

625.16615

251.8

[M+Na-2H]-

587.12697

221.2

[M]+

566.15175

241.2

[M]-

566.15285

241.2

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

Allyl 2-[2-(4-ethoxy-3-methoxyphenyl)-3-(3-fluoro-4-methylbenzoyl)-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