CID 5495803

1-[(2r)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-(1h-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione

Structural Information

Molecular Formula
C20H19N5O3
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CC=N3)C(=O)C4=CC=CC=N4
InChI
InChI=1S/C20H19N5O3/c1-13-12-24(19(27)16-6-2-3-7-21-16)9-10-25(13)20(28)17(26)15-11-23-18-14(15)5-4-8-22-18/h2-8,11,13H,9-10,12H2,1H3,(H,22,23)/t13-/m1/s1
InChIKey
GCQQSDPXYKFWGS-CYBMUJFWSA-N
Compound name
1-[(2R)-2-methyl-4-(pyridine-2-carbonyl)piperazin-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

0
Patents

377.1488 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.15608 189.1
[M+Na]+ 400.13802 195.2
[M-H]- 376.14152 191.9
[M+NH4]+ 395.18262 195.0
[M+K]+ 416.11196 188.9
[M+H-H2O]+ 360.14606 177.2
[M+HCOO]- 422.14700 200.0
[M+CH3COO]- 436.16265 196.2
[M+Na-2H]- 398.12347 188.7
[M]+ 377.14825 186.2
[M]- 377.14935 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

No patent data available for this compound.