CID 16428905

Ethyl 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
C29H30N2O6S
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)/O
InChI
InChI=1S/C29H30N2O6S/c1-5-7-16-37-21-14-12-20(13-15-21)24(32)22-23(19-10-8-17(3)9-11-19)31(27(34)25(22)33)29-30-18(4)26(38-29)28(35)36-6-2/h8-15,23,32H,5-7,16H2,1-4H3/b24-22-
InChIKey
SMTVYKQYISDMIV-GYHWCHFESA-N
Compound name
ethyl 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

534.18243 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.18971 231.2
[M+Na]+ 557.17165 241.6
[M+NH4]+ 552.21625 234.3
[M+K]+ 573.14559 237.8
[M-H]- 533.17515 234.5
[M+Na-2H]- 555.15710 234.5
[M]+ 534.18188 233.7
[M]- 534.18298 233.7
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.