CID 6096797

Chembl176023

Structural Information

Molecular Formula
C22H18N4O5
SMILES
C1CN(CCC1N2C(=O)C3=C(C2=O)C(=O)C4=C(C3=O)NC=CN4)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C22H18N4O5/c27-18-14-15(19(28)17-16(18)23-8-9-24-17)22(31)26(21(14)30)13-6-10-25(11-7-13)20(29)12-4-2-1-3-5-12/h1-5,8-9,13,23-24H,6-7,10-11H2
InChIKey
HOAOAOGXQJUUPF-UHFFFAOYSA-N
Compound name
7-(1-benzoylpiperidin-4-yl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

418.12772 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.13500 198.3
[M+Na]+ 441.11694 208.1
[M-H]- 417.12044 203.2
[M+NH4]+ 436.16154 204.7
[M+K]+ 457.09088 200.0
[M+H-H2O]+ 401.12498 187.1
[M+HCOO]- 463.12592 210.2
[M+CH3COO]- 477.14157 206.0
[M+Na-2H]- 439.10239 198.4
[M]+ 418.12717 196.8
[M]- 418.12827 196.8
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.