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

4
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

literature stripe

Patent stripe

patents stripe