CID 5279754

Schembl12215192

Structural Information

Molecular Formula
C26H22N6O4
SMILES
COC1=C2C(=CNC2=C(C=C1)C3=NOC=N3)C(=O)C(=O)N4CCN(CC4)C5=NC=CC6=CC=CC=C65
InChI
InChI=1S/C26H22N6O4/c1-35-20-7-6-18(24-29-15-36-30-24)22-21(20)19(14-28-22)23(33)26(34)32-12-10-31(11-13-32)25-17-5-3-2-4-16(17)8-9-27-25/h2-9,14-15,28H,10-13H2,1H3
InChIKey
OWEBOGIMCUAGSF-UHFFFAOYSA-N
Compound name
1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

482.17026 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.17754 210.7
[M+Na]+ 505.15948 218.3
[M-H]- 481.16298 218.3
[M+NH4]+ 500.20408 212.2
[M+K]+ 521.13342 212.0
[M+H-H2O]+ 465.16752 197.9
[M+HCOO]- 527.16846 220.9
[M+CH3COO]- 541.18411 217.1
[M+Na-2H]- 503.14493 209.1
[M]+ 482.16971 212.4
[M]- 482.17081 212.4
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.