CID 5495828

Schembl2628972

Structural Information

Molecular Formula
C22H22N4O3
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C(C=CN=C23)C)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H22N4O3/c1-14-8-9-23-19-17(12-24-18(14)19)20(27)22(29)26-11-10-25(13-15(26)2)21(28)16-6-4-3-5-7-16/h3-9,12,15,24H,10-11,13H2,1-2H3/t15-/m1/s1
InChIKey
BUAVUZAMVLFNMY-OAHLLOKOSA-N
Compound name
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

36
Patents

390.1692 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.17648 194.2
[M+Na]+ 413.15842 200.3
[M-H]- 389.16192 198.3
[M+NH4]+ 408.20302 201.3
[M+K]+ 429.13236 194.0
[M+H-H2O]+ 373.16646 182.9
[M+HCOO]- 435.16740 205.8
[M+CH3COO]- 449.18305 201.5
[M+Na-2H]- 411.14387 192.0
[M]+ 390.16865 191.9
[M]- 390.16975 191.9
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