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 243.2
[M+Na]+ 633.18772 248.1
[M-H]- 609.19122 253.3
[M+NH4]+ 628.23232 246.1
[M+K]+ 649.16166 245.4
[M+H-H2O]+ 593.19576 234.8
[M+HCOO]- 655.19670 254.3
[M+CH3COO]- 669.21235 259.7
[M+Na-2H]- 631.17317 231.7
[M]+ 610.19795 255.7
[M]- 610.19905 255.7
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.