CID 5734859

4-(4-(benzyloxy)-2-methylbenzoyl)-3-hydroxy-1-(3-morpholinopropyl)-5-(pyridin-4-yl)-1h-pyrrol-2(5h)-one

Structural Information

Molecular Formula
C31H33N3O5
SMILES
CC1=C(C=CC(=C1)OCC2=CC=CC=C2)/C(=C\3/C(N(C(=O)C3=O)CCCN4CCOCC4)C5=CC=NC=C5)/O
InChI
InChI=1S/C31H33N3O5/c1-22-20-25(39-21-23-6-3-2-4-7-23)8-9-26(22)29(35)27-28(24-10-12-32-13-11-24)34(31(37)30(27)36)15-5-14-33-16-18-38-19-17-33/h2-4,6-13,20,28,35H,5,14-19,21H2,1H3/b29-27+
InChIKey
GUYPILQAEYNUSV-ORIPQNMZSA-N
Compound name
(4E)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.242 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.249276 230.4
[M+Na]+ 550.231218 232.3
[M-H]- 526.234724 239.9
[M+NH4]+ 545.275823 229.7
[M+K]+ 566.205158 226.4
[M+H-H2O]+ 510.239260 216.3
[M+HCOO]- 572.240201 239.7
[M+CH3COO]- 586.255851 234.5
[M+Na-2H]- 548.216666 223.3
[M]+ 527.24145142 227.2
[M]- 527.24254858 227.2
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.