CID 16428988

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

Structural Information

Molecular Formula
C29H27ClN2O6S
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)/O
InChI
InChI=1S/C29H27ClN2O6S/c1-4-6-16-37-21-13-9-19(10-14-21)24(33)22-23(18-7-11-20(30)12-8-18)32(27(35)25(22)34)29-31-17(3)26(39-29)28(36)38-15-5-2/h5,7-14,23,33H,2,4,6,15-16H2,1,3H3/b24-22-
InChIKey
GOYFQYJWWLVHTQ-GYHWCHFESA-N
Compound name
prop-2-enyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-chlorophenyl)-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

566.1278 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.13508 236.0
[M+Na]+ 589.11702 247.3
[M+NH4]+ 584.16162 239.2
[M+K]+ 605.09096 242.5
[M-H]- 565.12052 239.1
[M+Na-2H]- 587.10247 239.3
[M]+ 566.12725 238.9
[M]- 566.12835 238.9
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.