PubChemLite - Methyl 2-[3-(4-butoxybenzoyl)-4-hydroxy-5-oxo-2-(3-pyridinyl)-2,5-dihydro-1h-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (C26H25N3O6S)

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)OC)C)C4=CN=CC=C4)/O

InChI

InChI=1S/C26H25N3O6S/c1-4-5-13-35-18-10-8-16(9-11-18)21(30)19-20(17-7-6-12-27-14-17)29(24(32)22(19)31)26-28-15(2)23(36-26)25(33)34-3/h6-12,14,20,30H,4-5,13H2,1-3H3/b21-19-

InChIKey

AOKLAPHTNLBCGV-VZCXRCSSSA-N

Compound name

methyl 2-[(4Z)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-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]+	508.15368	221.6
[M+Na]+	530.13562	232.2
[M+NH4]+	525.18022	224.5
[M+K]+	546.10956	229.2
[M-H]-	506.13912	224.3
[M+Na-2H]-	528.12107	225.5
[M]+	507.14585	223.9
[M]-	507.14695	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.15368

221.6

[M+Na]+

530.13562

232.2

[M+NH4]+

525.18022

224.5

[M+K]+

546.10956

229.2

[M-H]-

506.13912

224.3

[M+Na-2H]-

528.12107

225.5

[M]+

507.14585

223.9

[M]-

507.14695

223.9

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

Methyl 2-[3-(4-butoxybenzoyl)-4-hydroxy-5-oxo-2-(3-pyridinyl)-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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