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

15
Patents

376.15353 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.16081 189.2
[M+Na]+ 399.14275 194.9
[M-H]- 375.14625 193.1
[M+NH4]+ 394.18735 196.6
[M+K]+ 415.11669 188.8
[M+H-H2O]+ 359.15079 177.9
[M+HCOO]- 421.15173 201.2
[M+CH3COO]- 435.16738 196.7
[M+Na-2H]- 397.12820 188.3
[M]+ 376.15298 186.2
[M]- 376.15408 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