CID 11618268

Acalisib

Structural Information

Molecular Formula
C21H16FN7O
SMILES
C[C@@H](C1=NC2=C(C=C(C=C2)F)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5
InChI
InChI=1S/C21H16FN7O/c1-12(27-19-17-18(24-10-23-17)25-11-26-19)20-28-16-8-7-13(22)9-15(16)21(30)29(20)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,24,25,26,27)/t12-/m0/s1
InChIKey
DOCINCLJNAXZQF-LBPRGKRZSA-N
Compound name
6-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

1802
Patents

401.14005 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.14733 195.2
[M+Na]+ 424.12927 206.4
[M-H]- 400.13277 198.0
[M+NH4]+ 419.17387 200.3
[M+K]+ 440.10321 196.1
[M+H-H2O]+ 384.13731 181.6
[M+HCOO]- 446.13825 209.2
[M+CH3COO]- 460.15390 202.9
[M+Na-2H]- 422.11472 200.7
[M]+ 401.13950 195.3
[M]- 401.14060 195.3
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