CID 16429019

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

Structural Information

Molecular Formula
C28H28N2O7S
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)OC)/O
InChI
InChI=1S/C28H28N2O7S/c1-5-6-15-37-20-13-9-18(10-14-20)23(31)21-22(17-7-11-19(35-3)12-8-17)30(26(33)24(21)32)28-29-16(2)25(38-28)27(34)36-4/h7-14,22,31H,5-6,15H2,1-4H3/b23-21-
InChIKey
NJBYWXOULUWFJQ-LNVKXUELSA-N
Compound name
methyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-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

536.16174 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.16902 229.7
[M+Na]+ 559.15096 239.8
[M+NH4]+ 554.19556 232.4
[M+K]+ 575.12490 236.8
[M-H]- 535.15446 232.6
[M+Na-2H]- 557.13641 232.9
[M]+ 536.16119 232.0
[M]- 536.16229 232.0
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.