CID 5495801

Schembl6432408

Structural Information

Molecular Formula
C22H22N4O3
SMILES
CC1CN(C(CN1C(=O)C(=O)C2=CNC3=C2C=CC=N3)C)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H22N4O3/c1-14-13-26(15(2)12-25(14)21(28)16-7-4-3-5-8-16)22(29)19(27)18-11-24-20-17(18)9-6-10-23-20/h3-11,14-15H,12-13H2,1-2H3,(H,23,24)
InChIKey
RQUFRNJHEGORPC-UHFFFAOYSA-N
Compound name
1-(4-benzoyl-2,5-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

6
Patents

390.1692 Da
Monoisotopic Mass

2.4
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

No literature data available for this compound.

Patent stripe

patents stripe