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 199.2
[M+Na]+ 446.13226 203.0
[M-H]- 422.13576 206.7
[M+NH4]+ 441.17686 207.2
[M+K]+ 462.10620 194.8
[M+H-H2O]+ 406.14030 193.1
[M+HCOO]- 468.14124 214.9
[M+CH3COO]- 482.15689 221.0
[M+Na-2H]- 444.11771 199.3
[M]+ 423.14249 196.5
[M]- 423.14359 196.5
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.