CID 16429055

Ethyl 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
C29H30N2O7S
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)OC)/O
InChI
InChI=1S/C29H30N2O7S/c1-5-7-16-38-21-14-10-19(11-15-21)24(32)22-23(18-8-12-20(36-4)13-9-18)31(27(34)25(22)33)29-30-17(3)26(39-29)28(35)37-6-2/h8-15,23,32H,5-7,16H2,1-4H3/b24-22-
InChIKey
DHTFTVIEGZVLEG-GYHWCHFESA-N
Compound name
ethyl 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

550.17737 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.18465 233.8
[M+Na]+ 573.16659 243.7
[M+NH4]+ 568.21119 236.3
[M+K]+ 589.14053 240.5
[M-H]- 549.17009 236.6
[M+Na-2H]- 571.15204 236.7
[M]+ 550.17682 236.0
[M]- 550.17792 236.0
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.