CID 5280219

Schembl1763212

Structural Information

Molecular Formula
C26H25N7O4
SMILES
CNC1=NC=C(N=C1)C2=NC=C(C3=C2NC=C3C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5)OC
InChI
InChI=1S/C26H25N7O4/c1-27-20-15-28-18(13-29-20)22-23-21(19(37-2)14-31-22)17(12-30-23)24(34)26(36)33-10-8-32(9-11-33)25(35)16-6-4-3-5-7-16/h3-7,12-15,30H,8-11H2,1-2H3,(H,27,29)
InChIKey
JZWTWQCADQIUJF-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[5-(methylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

46
Patents

499.1968 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.20408 216.6
[M+Na]+ 522.18602 221.2
[M-H]- 498.18952 221.5
[M+NH4]+ 517.23062 215.4
[M+K]+ 538.15996 214.1
[M+H-H2O]+ 482.19406 202.7
[M+HCOO]- 544.19500 226.1
[M+CH3COO]- 558.21065 221.0
[M+Na-2H]- 520.17147 215.7
[M]+ 499.19625 214.9
[M]- 499.19735 214.9
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.