CID 16428951

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

Structural Information

Molecular Formula
C31H32N2O8S
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)OC)/O
InChI
InChI=1S/C31H32N2O8S/c1-6-8-16-40-21-12-9-19(10-13-21)26(34)24-25(20-11-14-22(38-4)23(17-20)39-5)33(29(36)27(24)35)31-32-18(3)28(42-31)30(37)41-15-7-2/h7,9-14,17,25,34H,2,6,8,15-16H2,1,3-5H3/b26-24-
InChIKey
BJYXVASQAYGRCC-LCUIJRPUSA-N
Compound name
prop-2-enyl 2-[(3Z)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3,4-dimethoxyphenyl)-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

592.1879 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.19518 244.3
[M+Na]+ 615.17712 253.6
[M+NH4]+ 610.22172 245.6
[M+K]+ 631.15106 250.6
[M-H]- 591.18062 246.4
[M+Na-2H]- 613.16257 246.1
[M]+ 592.18735 246.1
[M]- 592.18845 246.1
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.