CID 16428992

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

Structural Information

Molecular Formula
C29H26Cl2N2O6S
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)Cl)Cl)/O
InChI
InChI=1S/C29H26Cl2N2O6S/c1-4-6-14-38-19-10-7-17(8-11-19)24(34)22-23(18-9-12-20(30)21(31)15-18)33(27(36)25(22)35)29-32-16(3)26(40-29)28(37)39-13-5-2/h5,7-12,15,23,34H,2,4,6,13-14H2,1,3H3/b24-22-
InChIKey
VURZSIVNIXBDKK-GYHWCHFESA-N
Compound name
prop-2-enyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3,4-dichlorophenyl)-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

600.08887 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.09615 241.4
[M+Na]+ 623.07809 253.5
[M+NH4]+ 618.12269 244.6
[M+K]+ 639.05203 247.9
[M-H]- 599.08159 244.4
[M+Na-2H]- 621.06354 244.3
[M]+ 600.08832 244.6
[M]- 600.08942 244.6
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.