CID 5280215

Schembl1763182

Structural Information

Molecular Formula
C25H23N7O3
SMILES
C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CN=C3C4=CN=CC(=N4)N)C(=O)C5=CC=CC=C5
InChI
InChI=1S/C25H23N7O3/c1-15-14-31(24(34)16-5-3-2-4-6-16)9-10-32(15)25(35)23(33)18-11-29-21-17(18)7-8-28-22(21)19-12-27-13-20(26)30-19/h2-8,11-13,15,29H,9-10,14H2,1H3,(H2,26,30)/t15-/m1/s1
InChIKey
IJKJPFOMTAMTLY-OAHLLOKOSA-N
Compound name
1-[7-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

469.18625 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.19353 211.6
[M+Na]+ 492.17547 217.2
[M-H]- 468.17897 216.3
[M+NH4]+ 487.22007 211.6
[M+K]+ 508.14941 209.0
[M+H-H2O]+ 452.18351 198.1
[M+HCOO]- 514.18445 220.9
[M+CH3COO]- 528.20010 216.4
[M+Na-2H]- 490.16092 210.0
[M]+ 469.18570 207.6
[M]- 469.18680 207.6
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.