PubChemLite - Ethyl 2-[3-(3-fluoro-4-methylbenzoyl)-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C26H23FN2O6S)

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(=CC=C4)OC)C

InChI

InChI=1S/C26H23FN2O6S/c1-5-35-25(33)23-14(3)28-26(36-23)29-20(15-7-6-8-17(11-15)34-4)19(22(31)24(29)32)21(30)16-10-9-13(2)18(27)12-16/h6-12,20,30H,5H2,1-4H3/b21-19-

InChIKey

OKTDXYDFSOCHOA-VZCXRCSSSA-N

Compound name

ethyl 2-[(3Z)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(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]+	511.13338	219.8
[M+Na]+	533.11532	228.1
[M-H]-	509.11882	229.4
[M+NH4]+	528.15992	227.3
[M+K]+	549.08926	222.8
[M+H-H2O]+	493.12336	211.3
[M+HCOO]-	555.12430	231.3
[M+CH3COO]-	569.13995	240.4
[M+Na-2H]-	531.10077	208.9
[M]+	510.12555	225.6
[M]-	510.12665	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.13338

219.8

[M+Na]+

533.11532

228.1

[M-H]-

509.11882

229.4

[M+NH4]+

528.15992

227.3

[M+K]+

549.08926

222.8

[M+H-H2O]+

493.12336

211.3

[M+HCOO]-

555.12430

231.3

[M+CH3COO]-

569.13995

240.4

[M+Na-2H]-

531.10077

208.9

[M]+

510.12555

225.6

[M]-

510.12665

225.6

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-(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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