CID 5940396

609796-63-6

Structural Information

Molecular Formula
C32H34N2O6S
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)/O
InChI
InChI=1S/C32H34N2O6S/c1-6-8-18-39-24-15-13-23(14-16-24)27(35)25-26(22-11-9-21(10-12-22)19(3)4)34(30(37)28(25)36)32-33-20(5)29(41-32)31(38)40-17-7-2/h7,9-16,19,26,35H,2,6,8,17-18H2,1,3-5H3/b27-25+
InChIKey
DRVRARWYPXXXFJ-IMVLJIQESA-N
Compound name
prop-2-enyl 2-[(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-(4-propan-2-ylphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.21375 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.22103 241.1
[M+Na]+ 597.20297 250.5
[M+NH4]+ 592.24757 243.3
[M+K]+ 613.17691 246.9
[M-H]- 573.20647 243.9
[M+Na-2H]- 595.18842 243.5
[M]+ 574.21320 243.2
[M]- 574.21430 243.2
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.