CID 5921933

609796-56-7

Structural Information

Molecular Formula
C32H34N2O8S
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)OCC)OC)/O
InChI
InChI=1S/C32H34N2O8S/c1-6-9-17-41-22-13-10-20(11-14-22)27(35)25-26(21-12-15-23(40-8-3)24(18-21)39-5)34(30(37)28(25)36)32-33-19(4)29(43-32)31(38)42-16-7-2/h7,10-15,18,26,35H,2,6,8-9,16-17H2,1,3-5H3/b27-25+
InChIKey
PBLZWLMBJQZVDA-IMVLJIQESA-N
Compound name
prop-2-enyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-ethoxy-3-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

606.2036 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.21088 248.3
[M+Na]+ 629.19282 257.3
[M+NH4]+ 624.23742 249.4
[M+K]+ 645.16676 254.2
[M-H]- 605.19632 250.3
[M+Na-2H]- 627.17827 249.9
[M]+ 606.20305 250.1
[M]- 606.20415 250.1
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.