CID 5915029

609796-66-9

Structural Information

Molecular Formula
C33H34N2O8S
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=C)OC)/O
InChI
InChI=1S/C33H34N2O8S/c1-6-9-18-41-23-13-10-21(11-14-23)28(36)26-27(22-12-15-24(42-16-7-2)25(19-22)40-5)35(31(38)29(26)37)33-34-20(4)30(44-33)32(39)43-17-8-3/h7-8,10-15,19,27,36H,2-3,6,9,16-18H2,1,4-5H3/b28-26+
InChIKey
TXBPFOBFPCPFCW-BYCLXTJYSA-N
Compound name
prop-2-enyl 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

618.2036 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.21088 248.5
[M+Na]+ 641.19282 252.8
[M-H]- 617.19632 258.0
[M+NH4]+ 636.23742 250.8
[M+K]+ 657.16676 247.5
[M+H-H2O]+ 601.20086 239.6
[M+HCOO]- 663.20180 259.1
[M+CH3COO]- 677.21745 260.6
[M+Na-2H]- 639.17827 236.1
[M]+ 618.20305 258.4
[M]- 618.20415 258.4
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.