PubChemLite - Allyl 2-[3-(4-butoxybenzoyl)-2-(4-ethoxyphenyl)-4-hydroxy-5-oxo-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C31H32N2O7S)

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)OCC)/O

InChI

InChI=1S/C31H32N2O7S/c1-5-8-18-39-23-15-11-21(12-16-23)26(34)24-25(20-9-13-22(14-10-20)38-7-3)33(29(36)27(24)35)31-32-19(4)28(41-31)30(37)40-17-6-2/h6,9-16,25,34H,2,5,7-8,17-18H2,1,3-4H3/b26-24-

InChIKey

CFGJKWRNFFZTPM-LCUIJRPUSA-N

Compound name

prop-2-enyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-ethoxyphenyl)-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]+	577.20028	239.5
[M+Na]+	599.18222	244.3
[M-H]-	575.18572	249.1
[M+NH4]+	594.22682	243.6
[M+K]+	615.15616	238.9
[M+H-H2O]+	559.19026	230.6
[M+HCOO]-	621.19120	250.6
[M+CH3COO]-	635.20685	252.1
[M+Na-2H]-	597.16767	228.0
[M]+	576.19245	247.7
[M]-	576.19355	247.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.20028

239.5

[M+Na]+

599.18222

244.3

[M-H]-

575.18572

249.1

[M+NH4]+

594.22682

243.6

[M+K]+

615.15616

238.9

[M+H-H2O]+

559.19026

230.6

[M+HCOO]-

621.19120

250.6

[M+CH3COO]-

635.20685

252.1

[M+Na-2H]-

597.16767

228.0

[M]+

576.19245

247.7

[M]-

576.19355

247.7

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-ethoxyphenyl)-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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