CID 5970224

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

Structural Information

Molecular Formula
C27H33N3O6
SMILES
CCN(CC)CCN1C(/C(=C(\C2=CC(=C(C=C2)OC(C)C)C)/O)/C(=O)C1=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C27H33N3O6/c1-6-28(7-2)14-15-29-24(19-8-11-21(12-9-19)30(34)35)23(26(32)27(29)33)25(31)20-10-13-22(18(5)16-20)36-17(3)4/h8-13,16-17,24,31H,6-7,14-15H2,1-5H3/b25-23-
InChIKey
KPGDFLDZYDPVOB-BZZOAKBMSA-N
Compound name
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.23694 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.24422 219.7
[M+Na]+ 518.22616 229.2
[M+NH4]+ 513.27076 222.6
[M+K]+ 534.20010 229.0
[M-H]- 494.22966 223.7
[M+Na-2H]- 516.21161 222.0
[M]+ 495.23639 221.6
[M]- 495.23749 221.6
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.