CID 6245575

489413-92-5

Structural Information

Molecular Formula
C29H24N2O4S
SMILES
CC1=C(C=CC(=C1)OCC2=CC=CC=C2)/C(=C\3/C(N(C(=O)C3=O)CC4=CN=CC=C4)C5=CC=CS5)/O
InChI
InChI=1S/C29H24N2O4S/c1-19-15-22(35-18-20-7-3-2-4-8-20)11-12-23(19)27(32)25-26(24-10-6-14-36-24)31(29(34)28(25)33)17-21-9-5-13-30-16-21/h2-16,26,32H,17-18H2,1H3/b27-25+
InChIKey
LMZIAIBETJQMTB-IMVLJIQESA-N
Compound name
(4E)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.1457 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.15298 219.9
[M+Na]+ 519.13492 234.0
[M+NH4]+ 514.17952 225.9
[M+K]+ 535.10886 227.5
[M-H]- 495.13842 227.4
[M+Na-2H]- 517.12037 228.8
[M]+ 496.14515 224.4
[M]- 496.14625 224.4
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.