CID 16428935

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

Structural Information

Molecular Formula
C30H32N2O6S
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)CC)/O
InChI
InChI=1S/C30H32N2O6S/c1-5-8-17-38-22-15-13-21(14-16-22)25(33)23-24(20-11-9-19(6-2)10-12-20)32(28(35)26(23)34)30-31-18(4)27(39-30)29(36)37-7-3/h9-16,24,33H,5-8,17H2,1-4H3/b25-23-
InChIKey
QKYMDIZEIQGXDJ-BZZOAKBMSA-N
Compound name
ethyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-ethylphenyl)-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

548.1981 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.20538 235.3
[M+Na]+ 571.18732 245.5
[M+NH4]+ 566.23192 238.3
[M+K]+ 587.16126 241.5
[M-H]- 547.19082 238.6
[M+Na-2H]- 569.17277 238.4
[M]+ 548.19755 237.8
[M]- 548.19865 237.8
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.