CID 16429001

Allyl 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
C30H30N2O7S
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)OC)/O
InChI
InChI=1S/C30H30N2O7S/c1-5-7-17-38-22-14-10-20(11-15-22)25(33)23-24(19-8-12-21(37-4)13-9-19)32(28(35)26(23)34)30-31-18(3)27(40-30)29(36)39-16-6-2/h6,8-15,24,33H,2,5,7,16-17H2,1,3-4H3/b25-23-
InChIKey
JMDWTFSNJILMCY-BZZOAKBMSA-N
Compound name
prop-2-enyl 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

562.17737 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.18465 237.1
[M+Na]+ 585.16659 246.8
[M+NH4]+ 580.21119 239.2
[M+K]+ 601.14053 243.4
[M-H]- 561.17009 239.7
[M+Na-2H]- 583.15204 239.8
[M]+ 562.17682 239.2
[M]- 562.17792 239.2
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.