PubChemLite - Ethyl 2-[3-(4-butoxybenzoyl)-4-hydroxy-5-oxo-2-(3-phenoxyphenyl)-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C34H32N2O7S)

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)C4=CC(=CC=C4)OC5=CC=CC=C5)/O

InChI

InChI=1S/C34H32N2O7S/c1-4-6-19-42-24-17-15-22(16-18-24)29(37)27-28(23-11-10-14-26(20-23)43-25-12-8-7-9-13-25)36(32(39)30(27)38)34-35-21(3)31(44-34)33(40)41-5-2/h7-18,20,28,37H,4-6,19H2,1-3H3/b29-27-

InChIKey

KXGXDGQHONFXFM-OHYPFYFLSA-N

Compound name

ethyl 2-[(4Z)-4-[(4-butoxyphenyl)-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]+	613.20028	247.9
[M+Na]+	635.18222	259.7
[M+NH4]+	630.22682	250.8
[M+K]+	651.15616	255.0
[M-H]-	611.18572	253.6
[M+Na-2H]-	633.16767	253.8
[M]+	612.19245	251.4
[M]-	612.19355	251.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.20028

247.9

[M+Na]+

635.18222

259.7

[M+NH4]+

630.22682

250.8

[M+K]+

651.15616

255.0

[M-H]-

611.18572

253.6

[M+Na-2H]-

633.16767

253.8

[M]+

612.19245

251.4

[M]-

612.19355

251.4

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

Ethyl 2-[3-(4-butoxybenzoyl)-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

Patent stripe