CID 16428900

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

Structural Information

Molecular Formula
C28H27BrN2O6S
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=C(C=C4)Br)/O
InChI
InChI=1S/C28H27BrN2O6S/c1-4-6-15-37-20-13-9-18(10-14-20)23(32)21-22(17-7-11-19(29)12-8-17)31(26(34)24(21)33)28-30-16(3)25(38-28)27(35)36-5-2/h7-14,22,32H,4-6,15H2,1-3H3/b23-21-
InChIKey
ZMZZYOGSVPIMCI-LNVKXUELSA-N
Compound name
ethyl 2-[(3Z)-2-(4-bromophenyl)-3-[(4-butoxyphenyl)-hydroxymethylidene]-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

598.07733 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.08461 229.1
[M+Na]+ 621.06655 230.3
[M+NH4]+ 616.11115 229.2
[M+K]+ 637.04049 232.2
[M-H]- 597.07005 230.5
[M+Na-2H]- 619.05200 229.2
[M]+ 598.07678 228.6
[M]- 598.07788 228.6
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.