CID 46175520

Vxu4fbw4dt

Structural Information

Molecular Formula
C22H20Cl2N8O3
SMILES
CC1=CN=C(C=N1)NC(=O)[C@H](CN2CC(C2)O)OC3=NC=NC4=C3C=NN4C5=C(C=CC=C5Cl)Cl
InChI
InChI=1S/C22H20Cl2N8O3/c1-12-5-26-18(7-25-12)30-21(34)17(10-31-8-13(33)9-31)35-22-14-6-29-32(20(14)27-11-28-22)19-15(23)3-2-4-16(19)24/h2-7,11,13,17,33H,8-10H2,1H3,(H,26,30,34)/t17-/m0/s1
InChIKey
CWLOTRFEEPFEKP-KRWDZBQOSA-N
Compound name
(2S)-2-[1-(2,6-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxy-3-(3-hydroxyazetidin-1-yl)-N-(5-methylpyrazin-2-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

514.1035 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.11078 206.8
[M+Na]+ 537.09272 218.9
[M+NH4]+ 532.13732 206.9
[M+K]+ 553.06666 216.1
[M-H]- 513.09622 207.5
[M+Na-2H]- 535.07817 212.2
[M]+ 514.10295 208.0
[M]- 514.10405 208.0
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