CID 5495797

Schembl6432766

Structural Information

Molecular Formula
C21H20N4O3
SMILES
CC1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C=CC=N4
InChI
InChI=1S/C21H20N4O3/c1-14-13-24(10-11-25(14)20(27)15-6-3-2-4-7-15)21(28)18(26)17-12-23-19-16(17)8-5-9-22-19/h2-9,12,14H,10-11,13H2,1H3,(H,22,23)
InChIKey
LEGBIOWTYHDMMH-UHFFFAOYSA-N
Compound name
1-(4-benzoyl-3-methylpiperazin-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

17
Patents

376.15353 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.160806 189.2
[M+Na]+ 399.142748 194.9
[M-H]- 375.146254 193.1
[M+NH4]+ 394.187353 196.6
[M+K]+ 415.116688 188.8
[M+H-H2O]+ 359.150790 177.9
[M+HCOO]- 421.151731 201.2
[M+CH3COO]- 435.167381 196.7
[M+Na-2H]- 397.128196 188.3
[M]+ 376.15298142 186.2
[M]- 376.15407858 186.2
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