PubChemLite - Allyl 2-[3-(4-butoxybenzoyl)-2-(4-chlorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C29H27ClN2O6S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=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)Cl)/O

InChI

InChI=1S/C29H27ClN2O6S/c1-4-6-16-37-21-13-9-19(10-14-21)24(33)22-23(18-7-11-20(30)12-8-18)32(27(35)25(22)34)29-31-17(3)26(39-29)28(36)38-15-5-2/h5,7-14,23,33H,2,4,6,15-16H2,1,3H3/b24-22-

InChIKey

GOYFQYJWWLVHTQ-GYHWCHFESA-N

Compound name

prop-2-enyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-chlorophenyl)-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]+	567.13508	235.9
[M+Na]+	589.11702	242.9
[M-H]-	565.12052	246.0
[M+NH4]+	584.16162	241.7
[M+K]+	605.09096	235.8
[M+H-H2O]+	549.12506	228.0
[M+HCOO]-	611.12600	243.2
[M+CH3COO]-	625.14165	247.5
[M+Na-2H]-	587.10247	224.5
[M]+	566.12725	244.6
[M]-	566.12835	244.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.13508

235.9

[M+Na]+

589.11702

242.9

[M-H]-

565.12052

246.0

[M+NH4]+

584.16162

241.7

[M+K]+

605.09096

235.8

[M+H-H2O]+

549.12506

228.0

[M+HCOO]-

611.12600

243.2

[M+CH3COO]-

625.14165

247.5

[M+Na-2H]-

587.10247

224.5

[M]+

566.12725

244.6

[M]-

566.12835

244.6

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

Allyl 2-[3-(4-butoxybenzoyl)-2-(4-chlorophenyl)-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

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