CID 5495794

Schembl6431825

Structural Information

Molecular Formula
C22H22N4O3
SMILES
CCC1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C=CC=N4
InChI
InChI=1S/C22H22N4O3/c1-2-16-14-25(11-12-26(16)21(28)15-7-4-3-5-8-15)22(29)19(27)18-13-24-20-17(18)9-6-10-23-20/h3-10,13,16H,2,11-12,14H2,1H3,(H,23,24)
InChIKey
JSAQJQXBTUQAGL-UHFFFAOYSA-N
Compound name
1-(4-benzoyl-3-ethylpiperazin-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

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.17648 193.5
[M+Na]+ 413.15842 198.7
[M-H]- 389.16192 197.2
[M+NH4]+ 408.20302 200.3
[M+K]+ 429.13236 192.4
[M+H-H2O]+ 373.16646 182.0
[M+HCOO]- 435.16740 205.2
[M+CH3COO]- 449.18305 200.5
[M+Na-2H]- 411.14387 192.1
[M]+ 390.16865 190.8
[M]- 390.16975 190.8
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

patents stripe