CID 16428979

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

Structural Information

Molecular Formula
C28H28N2O6S
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)/O
InChI
InChI=1S/C28H28N2O6S/c1-4-6-16-36-20-14-12-19(13-15-20)23(31)21-22(18-10-8-7-9-11-18)30(26(33)24(21)32)28-29-17(3)25(37-28)27(34)35-5-2/h7-15,22,31H,4-6,16H2,1-3H3/b23-21-
InChIKey
OMLIUJVADNRVLJ-LNVKXUELSA-N
Compound name
ethyl 2-[(4Z)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.1668 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.17408 226.4
[M+Na]+ 543.15602 236.8
[M+NH4]+ 538.20062 229.8
[M+K]+ 559.12996 233.0
[M-H]- 519.15952 229.7
[M+Na-2H]- 541.14147 230.2
[M]+ 520.16625 228.9
[M]- 520.16735 228.9
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.