PubChemLite - Ethyl 2-[3-(3-fluoro-4-methylbenzoyl)-4-hydroxy-5-oxo-2-(3-phenoxyphenyl)-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C31H25FN2O6S)

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)OC5=CC=CC=C5)C

InChI

InChI=1S/C31H25FN2O6S/c1-4-39-30(38)28-18(3)33-31(41-28)34-25(19-9-8-12-22(15-19)40-21-10-6-5-7-11-21)24(27(36)29(34)37)26(35)20-14-13-17(2)23(32)16-20/h5-16,25,35H,4H2,1-3H3/b26-24-

InChIKey

PHNOQPNRHUQMLQ-LCUIJRPUSA-N

Compound name

ethyl 2-[(4Z)-4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-phenoxyphenyl)pyrrolidin-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]+	573.14898	236.5
[M+Na]+	595.13092	243.5
[M-H]-	571.13442	248.8
[M+NH4]+	590.17552	240.6
[M+K]+	611.10486	237.5
[M+H-H2O]+	555.13896	226.4
[M+HCOO]-	617.13990	247.4
[M+CH3COO]-	631.15555	250.8
[M+Na-2H]-	593.11637	225.3
[M]+	572.14115	241.1
[M]-	572.14225	241.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.14898

236.5

[M+Na]+

595.13092

243.5

[M-H]-

571.13442

248.8

[M+NH4]+

590.17552

240.6

[M+K]+

611.10486

237.5

[M+H-H2O]+

555.13896

226.4

[M+HCOO]-

617.13990

247.4

[M+CH3COO]-

631.15555

250.8

[M+Na-2H]-

593.11637

225.3

[M]+

572.14115

241.1

[M]-

572.14225

241.1

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-5-oxo-2-(3-phenoxyphenyl)-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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