CID 5869502

3-hydroxy-4-(4-isopropoxy-2-methylbenzoyl)-1-[3-(4-morpholinyl)propyl]-5-(3-nitrophenyl)-1,5-dihydro-2h-pyrrol-2-one

Structural Information

Molecular Formula
C28H33N3O7
SMILES
CC1=C(C=CC(=C1)OC(C)C)/C(=C/2\C(N(C(=O)C2=O)CCCN3CCOCC3)C4=CC(=CC=C4)[N+](=O)[O-])/O
InChI
InChI=1S/C28H33N3O7/c1-18(2)38-22-8-9-23(19(3)16-22)26(32)24-25(20-6-4-7-21(17-20)31(35)36)30(28(34)27(24)33)11-5-10-29-12-14-37-15-13-29/h4,6-9,16-18,25,32H,5,10-15H2,1-3H3/b26-24-
InChIKey
JWAATJJQLXGSRI-LCUIJRPUSA-N
Compound name
(4Z)-4-[hydroxy-(2-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.2319 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.23918 227.6
[M+Na]+ 546.22112 227.7
[M-H]- 522.22462 236.0
[M+NH4]+ 541.26572 228.2
[M+K]+ 562.19506 220.2
[M+H-H2O]+ 506.22916 220.7
[M+HCOO]- 568.23010 238.2
[M+CH3COO]- 582.24575 239.7
[M+Na-2H]- 544.20657 222.2
[M]+ 523.23135 224.2
[M]- 523.23245 224.2
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.