CID 5279774

Schembl12215214

Structural Information

Molecular Formula
C22H18ClN5O2
SMILES
C1CN(CCN1C2=NC=CC3=CC=CC=C32)C(=O)C(=O)C4=CNC5=C(C=CN=C45)Cl
InChI
InChI=1S/C22H18ClN5O2/c23-17-6-8-24-18-16(13-26-19(17)18)20(29)22(30)28-11-9-27(10-12-28)21-15-4-2-1-3-14(15)5-7-25-21/h1-8,13,26H,9-12H2
InChIKey
DDQGAOMFCCYKGI-UHFFFAOYSA-N
Compound name
1-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

419.1149 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.12218 197.4
[M+Na]+ 442.10412 205.4
[M-H]- 418.10762 200.7
[M+NH4]+ 437.14872 203.5
[M+K]+ 458.07806 196.5
[M+H-H2O]+ 402.11216 184.6
[M+HCOO]- 464.11310 203.1
[M+CH3COO]- 478.12875 204.1
[M+Na-2H]- 440.08957 198.3
[M]+ 419.11435 196.4
[M]- 419.11545 196.4
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.