CID 5495833

Schembl6447476

Structural Information

Molecular Formula
C25H28N4O3
SMILES
CCCCCC1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C=CC=N4
InChI
InChI=1S/C25H28N4O3/c1-2-3-5-11-19-17-28(14-15-29(19)24(31)18-9-6-4-7-10-18)25(32)22(30)21-16-27-23-20(21)12-8-13-26-23/h4,6-10,12-13,16,19H,2-3,5,11,14-15,17H2,1H3,(H,26,27)
InChIKey
KXLFOZBRZFJRTO-UHFFFAOYSA-N
Compound name
1-(4-benzoyl-3-pentylpiperazin-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

10
Patents

432.21616 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.22344 206.4
[M+Na]+ 455.20538 210.1
[M-H]- 431.20888 209.4
[M+NH4]+ 450.24998 211.3
[M+K]+ 471.17932 203.2
[M+H-H2O]+ 415.21342 194.2
[M+HCOO]- 477.21436 216.9
[M+CH3COO]- 491.23001 212.0
[M+Na-2H]- 453.19083 203.4
[M]+ 432.21561 204.5
[M]- 432.21671 204.5
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