CID 5904957

609796-80-7

Structural Information

Molecular Formula
C33H36N2O6S
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)C(C)(C)C)/O
InChI
InChI=1S/C33H36N2O6S/c1-7-9-19-40-24-16-12-22(13-17-24)27(36)25-26(21-10-14-23(15-11-21)33(4,5)6)35(30(38)28(25)37)32-34-20(3)29(42-32)31(39)41-18-8-2/h8,10-17,26,36H,2,7,9,18-19H2,1,3-6H3/b27-25+
InChIKey
XERIAUFIURQDHM-IMVLJIQESA-N
Compound name
prop-2-enyl 2-[(3E)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-tert-butylphenyl)-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

588.22943 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.23671 245.3
[M+Na]+ 611.21865 254.5
[M+NH4]+ 606.26325 247.3
[M+K]+ 627.19259 251.2
[M-H]- 587.22215 247.7
[M+Na-2H]- 609.20410 248.0
[M]+ 588.22888 247.4
[M]- 588.22998 247.4
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.