CID 6249028

609796-61-4

Structural Information

Molecular Formula
C32H34N2O7S
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)OCCC)/O
InChI
InChI=1S/C32H34N2O7S/c1-5-8-19-40-24-15-11-22(12-16-24)27(35)25-26(21-9-13-23(14-10-21)39-17-6-2)34(30(37)28(25)36)32-33-20(4)29(42-32)31(38)41-18-7-3/h7,9-16,26,35H,3,5-6,8,17-19H2,1-2,4H3/b27-25+
InChIKey
MMGDOBBCWTZYRK-IMVLJIQESA-N
Compound name
prop-2-enyl 2-[(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.2087 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.21598 245.2
[M+Na]+ 613.19792 254.5
[M+NH4]+ 608.24252 247.0
[M+K]+ 629.17186 250.6
[M-H]- 589.20142 247.7
[M+Na-2H]- 611.18337 247.4
[M]+ 590.20815 247.2
[M]- 590.20925 247.2
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.