CID 73774960

Itareparib

Structural Information

Molecular Formula
C20H26FN3O2
SMILES
C1CCC(CC1)N2CCC(CC2)N3CC4=C(C3=O)C(=CC(=C4)F)C(=O)N
InChI
InChI=1S/C20H26FN3O2/c21-14-10-13-12-24(20(26)18(13)17(11-14)19(22)25)16-6-8-23(9-7-16)15-4-2-1-3-5-15/h10-11,15-16H,1-9,12H2,(H2,22,25)
InChIKey
FKYQTFXJWMLOJE-UHFFFAOYSA-N
Compound name
2-(1-cyclohexylpiperidin-4-yl)-6-fluoro-3-oxo-1H-isoindole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

359.2009 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.20818 187.7
[M+Na]+ 382.19012 190.8
[M-H]- 358.19362 192.2
[M+NH4]+ 377.23472 199.1
[M+K]+ 398.16406 185.0
[M+H-H2O]+ 342.19816 176.7
[M+HCOO]- 404.19910 198.0
[M+CH3COO]- 418.21475 194.6
[M+Na-2H]- 380.17557 182.3
[M]+ 359.20035 176.9
[M]- 359.20145 176.9
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.