PubChemLite - Allyl 2-[2-(3,4-dimethoxyphenyl)-3-(3-fluoro-4-methylbenzoyl)-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C28H25FN2O7S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)/C(=C/2\C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OCC=C)C)C4=CC(=C(C=C4)OC)OC)/O)F

InChI

InChI=1S/C28H25FN2O7S/c1-6-11-38-27(35)25-15(3)30-28(39-25)31-22(16-9-10-19(36-4)20(13-16)37-5)21(24(33)26(31)34)23(32)17-8-7-14(2)18(29)12-17/h6-10,12-13,22,32H,1,11H2,2-5H3/b23-21-

InChIKey

TURRYRITYKEGJO-LNVKXUELSA-N

Compound name

prop-2-enyl 2-[(3Z)-2-(3,4-dimethoxyphenyl)-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]+	553.14394	236.8
[M+Na]+	575.12588	246.4
[M+NH4]+	570.17048	238.3
[M+K]+	591.09982	243.5
[M-H]-	551.12938	237.9
[M+Na-2H]-	573.11133	238.2
[M]+	552.13611	238.4
[M]-	552.13721	238.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.14394

236.8

[M+Na]+

575.12588

246.4

[M+NH4]+

570.17048

238.3

[M+K]+

591.09982

243.5

[M-H]-

551.12938

237.9

[M+Na-2H]-

573.11133

238.2

[M]+

552.13611

238.4

[M]-

552.13721

238.4

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

Allyl 2-[2-(3,4-dimethoxyphenyl)-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

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