CID 3025480

1-((2,3-dihydro-2-(4-methoxyphenyl)-6-nitro-3-oxo-1h-isoindol-1-yl)acetyl)-4-piperidinone

Structural Information

Molecular Formula
C22H21N3O6
SMILES
COC1=CC=C(C=C1)N2C(C3=C(C2=O)C=CC(=C3)[N+](=O)[O-])CC(=O)N4CCC(=O)CC4
InChI
InChI=1S/C22H21N3O6/c1-31-17-5-2-14(3-6-17)24-20(13-21(27)23-10-8-16(26)9-11-23)19-12-15(25(29)30)4-7-18(19)22(24)28/h2-7,12,20H,8-11,13H2,1H3
InChIKey
IBFXBHZGYWAXKI-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)-5-nitro-3-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]-3H-isoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.14304 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.15032 196.9
[M+Na]+ 446.13226 209.0
[M+NH4]+ 441.17686 201.8
[M+K]+ 462.10620 207.9
[M-H]- 422.13576 201.2
[M+Na-2H]- 444.11771 200.8
[M]+ 423.14249 199.3
[M]- 423.14359 199.3
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.