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
2
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]+ 360.208176 187.7
[M+Na]+ 382.190118 190.8
[M-H]- 358.193624 192.2
[M+NH4]+ 377.234723 199.1
[M+K]+ 398.164058 185.0
[M+H-H2O]+ 342.198160 176.7
[M+HCOO]- 404.199101 198.0
[M+CH3COO]- 418.214751 194.6
[M+Na-2H]- 380.175566 182.3
[M]+ 359.20035142 176.9
[M]- 359.20144858 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

patents stripe