PubChemLite - Ethyl 2-[3-(3-fluoro-4-methylbenzoyl)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C26H23FN2O7S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N=C(S1)N2C(/C(=C(\C3=CC(=C(C=C3)C)F)/O)/C(=O)C2=O)C4=CC(=C(C=C4)O)OC)C

InChI

InChI=1S/C26H23FN2O7S/c1-5-36-25(34)23-13(3)28-26(37-23)29-20(14-8-9-17(30)18(11-14)35-4)19(22(32)24(29)33)21(31)15-7-6-12(2)16(27)10-15/h6-11,20,30-31H,5H2,1-4H3/b21-19-

InChIKey

NWDBSUHKDZHCSQ-VZCXRCSSSA-N

Compound name

ethyl 2-[(3Z)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(4-hydroxy-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]+	527.12828	221.7
[M+Na]+	549.11022	229.7
[M-H]-	525.11372	230.3
[M+NH4]+	544.15482	227.9
[M+K]+	565.08416	224.7
[M+H-H2O]+	509.11826	213.8
[M+HCOO]-	571.11920	231.8
[M+CH3COO]-	585.13485	242.1
[M+Na-2H]-	547.09567	210.5
[M]+	526.12045	227.6
[M]-	526.12155	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.12828

221.7

[M+Na]+

549.11022

229.7

[M-H]-

525.11372

230.3

[M+NH4]+

544.15482

227.9

[M+K]+

565.08416

224.7

[M+H-H2O]+

509.11826

213.8

[M+HCOO]-

571.11920

231.8

[M+CH3COO]-

585.13485

242.1

[M+Na-2H]-

547.09567

210.5

[M]+

526.12045

227.6

[M]-

526.12155

227.6

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

Ethyl 2-[3-(3-fluoro-4-methylbenzoyl)-4-hydroxy-2-(4-hydroxy-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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