CID 16429059

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

Structural Information

Molecular Formula
C29H28N2O6S
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=CC=CC=C4)/O
InChI
InChI=1S/C29H28N2O6S/c1-4-6-17-36-21-14-12-20(13-15-21)24(32)22-23(19-10-8-7-9-11-19)31(27(34)25(22)33)29-30-18(3)26(38-29)28(35)37-16-5-2/h5,7-15,23,32H,2,4,6,16-17H2,1,3H3/b24-22-
InChIKey
QNUOFAWYHMYNII-GYHWCHFESA-N
Compound name
prop-2-enyl 2-[(4Z)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.1668 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.17408 229.5
[M+Na]+ 555.15602 235.0
[M-H]- 531.15952 239.2
[M+NH4]+ 550.20062 235.4
[M+K]+ 571.12996 229.0
[M+H-H2O]+ 515.16406 220.8
[M+HCOO]- 577.16500 241.3
[M+CH3COO]- 591.18065 242.9
[M+Na-2H]- 553.14147 218.9
[M]+ 532.16625 235.4
[M]- 532.16735 235.4
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.