CID 11835407

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

Structural Information

Molecular Formula
C29H28N2O7S
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=C(C=C4)O)/O
InChI
InChI=1S/C29H28N2O7S/c1-4-6-16-37-21-13-9-19(10-14-21)24(33)22-23(18-7-11-20(32)12-8-18)31(27(35)25(22)34)29-30-17(3)26(39-29)28(36)38-15-5-2/h5,7-14,23,32-33H,2,4,6,15-16H2,1,3H3/b24-22-
InChIKey
GAKLTVIRCWPINP-GYHWCHFESA-N
Compound name
prop-2-enyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-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

548.16174 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.16902 233.3
[M+Na]+ 571.15096 242.7
[M+NH4]+ 566.19556 235.3
[M+K]+ 587.12490 239.8
[M-H]- 547.15446 235.5
[M+Na-2H]- 569.13641 235.7
[M]+ 548.16119 235.2
[M]- 548.16229 235.2
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.