CID 16428985

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

Structural Information

Molecular Formula
C32H36N2O6S
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)C(C)(C)C)/O
InChI
InChI=1S/C32H36N2O6S/c1-7-9-18-40-23-16-12-21(13-17-23)26(35)24-25(20-10-14-22(15-11-20)32(4,5)6)34(29(37)27(24)36)31-33-19(3)28(41-31)30(38)39-8-2/h10-17,25,35H,7-9,18H2,1-6H3/b26-24-
InChIKey
UQGRRVMCNGVBSV-LCUIJRPUSA-N
Compound name
ethyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-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

576.22943 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.23671 242.1
[M+Na]+ 599.21865 251.5
[M+NH4]+ 594.26325 244.6
[M+K]+ 615.19259 248.5
[M-H]- 575.22215 244.8
[M+Na-2H]- 597.20410 245.0
[M]+ 576.22888 244.4
[M]- 576.22998 244.4
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.