CID 16428945

Allyl 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
C31H32N2O6S
SMILES
CCCCOC1=CC=C(C=C1)/C(=C/2\C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OCC=C)C)C4=CC=C(C=C4)CC)/O
InChI
InChI=1S/C31H32N2O6S/c1-5-8-18-38-23-15-13-22(14-16-23)26(34)24-25(21-11-9-20(7-3)10-12-21)33(29(36)27(24)35)31-32-19(4)28(40-31)30(37)39-17-6-2/h6,9-16,25,34H,2,5,7-8,17-18H2,1,3-4H3/b26-24-
InChIKey
SDEMDGJOSRWSBB-LCUIJRPUSA-N
Compound name
prop-2-enyl 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

560.1981 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.20538 238.6
[M+Na]+ 583.18732 248.7
[M+NH4]+ 578.23192 241.2
[M+K]+ 599.16126 244.4
[M-H]- 559.19082 241.6
[M+Na-2H]- 581.17277 241.4
[M]+ 560.19755 241.0
[M]- 560.19865 241.0
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.