CID 5908930

609795-40-6

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)C4=CC(=C(C=C4)OCC=C)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(42-16-7-2)24(18-21)39-5)34(30(37)28(25)36)32-33-19(4)29(43-32)31(38)40-8-3/h7,10-15,18,26,35H,2,6,8-9,16-17H2,1,3-5H3/b27-25+
InChIKey
DYDYAQODMVZXBO-IMVLJIQESA-N
Compound name
ethyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(3-methoxy-4-prop-2-enoxyphenyl)-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 245.1
[M+Na]+ 629.19282 249.7
[M-H]- 605.19632 254.8
[M+NH4]+ 624.23742 248.0
[M+K]+ 645.16676 245.1
[M+H-H2O]+ 589.20086 236.4
[M+HCOO]- 651.20180 256.0
[M+CH3COO]- 665.21745 258.4
[M+Na-2H]- 627.17827 233.2
[M]+ 606.20305 255.5
[M]- 606.20415 255.5
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.