CID 50905713

Duvelisib

Structural Information

Molecular Formula
C22H17ClN6O
SMILES
C[C@@H](C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5
InChI
InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1
InChIKey
SJVQHLPISAIATJ-ZDUSSCGKSA-N
Compound name
8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

104
References

9510
Patents

416.11523 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.12251 197.3
[M+Na]+ 439.10445 208.5
[M-H]- 415.10795 201.9
[M+NH4]+ 434.14905 204.0
[M+K]+ 455.07839 198.2
[M+H-H2O]+ 399.11249 184.7
[M+HCOO]- 461.11343 208.7
[M+CH3COO]- 475.12908 205.4
[M+Na-2H]- 437.08990 202.3
[M]+ 416.11468 200.3
[M]- 416.11578 200.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe