CID 5926519

4-(4-(benzyloxy)-2-methylbenzoyl)-3-hydroxy-1-(2-morpholinoethyl)-5-(3-nitrophenyl)-1h-pyrrol-2(5h)-one

Structural Information

Molecular Formula
C31H31N3O7
SMILES
CC1=C(C=CC(=C1)OCC2=CC=CC=C2)/C(=C\3/C(N(C(=O)C3=O)CCN4CCOCC4)C5=CC(=CC=C5)[N+](=O)[O-])/O
InChI
InChI=1S/C31H31N3O7/c1-21-18-25(41-20-22-6-3-2-4-7-22)10-11-26(21)29(35)27-28(23-8-5-9-24(19-23)34(38)39)33(31(37)30(27)36)13-12-32-14-16-40-17-15-32/h2-11,18-19,28,35H,12-17,20H2,1H3/b29-27+
InChIKey
MBDLTFFHSFKEFT-ORIPQNMZSA-N
Compound name
(4E)-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.2162 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.22348 235.3
[M+Na]+ 580.20542 234.7
[M-H]- 556.20892 246.3
[M+NH4]+ 575.25002 233.5
[M+K]+ 596.17936 226.1
[M+H-H2O]+ 540.21346 226.1
[M+HCOO]- 602.21440 246.4
[M+CH3COO]- 616.23005 244.1
[M+Na-2H]- 578.19087 231.1
[M]+ 557.21565 230.4
[M]- 557.21675 230.4
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.