CID 16428901

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

Structural Information

Molecular Formula
C28H26Cl2N2O6S
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)Cl)/O
InChI
InChI=1S/C28H26Cl2N2O6S/c1-4-6-13-38-18-10-7-16(8-11-18)23(33)21-22(17-9-12-19(29)20(30)14-17)32(26(35)24(21)34)28-31-15(3)25(39-28)27(36)37-5-2/h7-12,14,22,33H,4-6,13H2,1-3H3/b23-21-
InChIKey
FIBNCDVJDWHYBM-LNVKXUELSA-N
Compound name
ethyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3,4-dichlorophenyl)-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

588.08887 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.09615 238.0
[M+Na]+ 611.07809 250.4
[M+NH4]+ 606.12269 241.8
[M+K]+ 627.05203 245.1
[M-H]- 587.08159 241.3
[M+Na-2H]- 609.06354 241.3
[M]+ 588.08832 241.5
[M]- 588.08942 241.5
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.