CID 16429062

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

Structural Information

Molecular Formula
C28H27FN2O6S
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)F)/O
InChI
InChI=1S/C28H27FN2O6S/c1-4-6-14-37-20-12-10-17(11-13-20)23(32)21-22(18-8-7-9-19(29)15-18)31(26(34)24(21)33)28-30-16(3)25(38-28)27(35)36-5-2/h7-13,15,22,32H,4-6,14H2,1-3H3/b23-21-
InChIKey
GKVNUMNZMGWWDY-LNVKXUELSA-N
Compound name
ethyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.1574 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.16468 232.9
[M+Na]+ 561.14662 242.4
[M+NH4]+ 556.19122 235.4
[M+K]+ 577.12056 238.7
[M-H]- 537.15012 234.6
[M+Na-2H]- 559.13207 235.4
[M]+ 538.15685 234.7
[M]- 538.15795 234.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.