CID 45375953

Sapanisertib

Structural Information

Molecular Formula
C15H15N7O
SMILES
CC(C)N1C2=NC=NC(=C2C(=N1)C3=CC4=C(C=C3)OC(=N4)N)N
InChI
InChI=1S/C15H15N7O/c1-7(2)22-14-11(13(16)18-6-19-14)12(21-22)8-3-4-10-9(5-8)20-15(17)23-10/h3-7H,1-2H3,(H2,17,20)(H2,16,18,19)
InChIKey
GYLDXIAOMVERTK-UHFFFAOYSA-N
Compound name
5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

133
References

4365
Patents

309.13382 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.14110 172.3
[M+Na]+ 332.12304 185.6
[M-H]- 308.12654 177.2
[M+NH4]+ 327.16764 184.4
[M+K]+ 348.09698 180.4
[M+H-H2O]+ 292.13108 163.0
[M+HCOO]- 354.13202 192.7
[M+CH3COO]- 368.14767 184.0
[M+Na-2H]- 330.10849 176.4
[M]+ 309.13327 176.8
[M]- 309.13437 176.8
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