CID 11625818

Idelalisib

Structural Information

Molecular Formula
C22H18FN7O
SMILES
CC[C@@H](C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5
InChI
InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
InChIKey
IFSDAJWBUCMOAH-HNNXBMFYSA-N
Compound name
5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

447
References

12547
Patents

415.1557 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.16298 199.3
[M+Na]+ 438.14492 210.0
[M-H]- 414.14842 201.9
[M+NH4]+ 433.18952 203.8
[M+K]+ 454.11886 199.6
[M+H-H2O]+ 398.15296 185.4
[M+HCOO]- 460.15390 212.9
[M+CH3COO]- 474.16955 206.5
[M+Na-2H]- 436.13037 204.3
[M]+ 415.15515 199.7
[M]- 415.15625 199.7
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