CID 16428980

Methyl 2-[3-(4-butoxybenzoyl)-4-hydroxy-2-(4-methylphenyl)-5-oxo-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)OC)C)C4=CC=C(C=C4)C)/O
InChI
InChI=1S/C28H28N2O6S/c1-5-6-15-36-20-13-11-19(12-14-20)23(31)21-22(18-9-7-16(2)8-10-18)30(26(33)24(21)32)28-29-17(3)25(37-28)27(34)35-4/h7-14,22,31H,5-6,15H2,1-4H3/b23-21-
InChIKey
RYBKDYPMOVGRPF-LNVKXUELSA-N
Compound name
methyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-methylphenyl)-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

520.1668 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.17408 227.1
[M+Na]+ 543.15602 237.8
[M+NH4]+ 538.20062 230.4
[M+K]+ 559.12996 234.2
[M-H]- 519.15952 230.4
[M+Na-2H]- 541.14147 230.6
[M]+ 520.16625 229.7
[M]- 520.16735 229.7
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.