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 251.4
[M+Na]+ 641.19282 260.3
[M+NH4]+ 636.23742 252.1
[M+K]+ 657.16676 256.9
[M-H]- 617.19632 253.2
[M+Na-2H]- 639.17827 252.8
[M]+ 618.20305 253.1
[M]- 618.20415 253.1
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.