CID 16428903

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

Structural Information

Molecular Formula
C28H27ClN2O6S
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)Cl)/O
InChI
InChI=1S/C28H27ClN2O6S/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
MFXMGPRYSJWHEW-LNVKXUELSA-N
Compound name
ethyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-chlorophenyl)-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

554.1278 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.13508 232.6
[M+Na]+ 577.11702 244.1
[M+NH4]+ 572.16162 236.2
[M+K]+ 593.09096 239.6
[M-H]- 553.12052 236.0
[M+Na-2H]- 575.10247 236.2
[M]+ 554.12725 235.6
[M]- 554.12835 235.6
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.