CID 5495800

Schembl6435582

Structural Information

Molecular Formula
C22H22N4O3
SMILES
CC1(CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CC=N3)C(=O)C4=CC=CC=C4)C
InChI
InChI=1S/C22H22N4O3/c1-22(2)14-25(20(28)15-7-4-3-5-8-15)11-12-26(22)21(29)18(27)17-13-24-19-16(17)9-6-10-23-19/h3-10,13H,11-12,14H2,1-2H3,(H,23,24)
InChIKey
QRYURXSTGGWOAK-UHFFFAOYSA-N
Compound name
1-(4-benzoyl-2,2-dimethylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

390.1692 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.17648 193.7
[M+Na]+ 413.15842 200.0
[M-H]- 389.16192 197.8
[M+NH4]+ 408.20302 202.6
[M+K]+ 429.13236 194.1
[M+H-H2O]+ 373.16646 182.4
[M+HCOO]- 435.16740 205.4
[M+CH3COO]- 449.18305 201.2
[M+Na-2H]- 411.14387 193.4
[M]+ 390.16865 191.4
[M]- 390.16975 191.4
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.