CID 16429005

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

Structural Information

Molecular Formula
C28H27N3O6S
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=CN=CC=C4)/O
InChI
InChI=1S/C28H27N3O6S/c1-4-6-15-36-20-11-9-18(10-12-20)23(32)21-22(19-8-7-13-29-16-19)31(26(34)24(21)33)28-30-17(3)25(38-28)27(35)37-14-5-2/h5,7-13,16,22,32H,2,4,6,14-15H2,1,3H3/b23-21-
InChIKey
YFVDKXZTMYBDMK-LNVKXUELSA-N
Compound name
prop-2-enyl 2-[(4Z)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.16205 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.16933 229.1
[M+Na]+ 556.15127 239.3
[M+NH4]+ 551.19587 231.3
[M+K]+ 572.12521 235.8
[M-H]- 532.15477 231.4
[M+Na-2H]- 554.13672 232.4
[M]+ 533.16150 231.2
[M]- 533.16260 231.2
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.