CID 5811764

609793-22-8

Structural Information

Molecular Formula
C31H34N2O9S
SMILES
CCCCOC1=CC=C(C=C1)/C(=C\2/C(N(C(=O)C2=O)C3=NC(=C(S3)C(=O)OCC)C)C4=CC(=C(C(=C4)OC)OC)OC)/O
InChI
InChI=1S/C31H34N2O9S/c1-7-9-14-42-20-12-10-18(11-13-20)25(34)23-24(19-15-21(38-4)27(40-6)22(16-19)39-5)33(29(36)26(23)35)31-32-17(3)28(43-31)30(37)41-8-2/h10-13,15-16,24,34H,7-9,14H2,1-6H3/b25-23+
InChIKey
LVOZIVDUJLIBJJ-WJTDDFOZSA-N
Compound name
ethyl 2-[(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(3,4,5-trimethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.1985 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.20578 248.1
[M+Na]+ 633.18772 257.1
[M+NH4]+ 628.23232 249.1
[M+K]+ 649.16166 255.1
[M-H]- 609.19122 250.1
[M+Na-2H]- 631.17317 249.4
[M]+ 610.19795 249.9
[M]- 610.19905 249.9
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.