CID 11705608

Apd668

Structural Information

Molecular Formula
C21H24FN5O5S
SMILES
CC(C)OC(=O)N1CCC(CC1)OC2=NC=NC3=C2C=NN3C4=C(C=C(C=C4)S(=O)(=O)C)F
InChI
InChI=1S/C21H24FN5O5S/c1-13(2)31-21(28)26-8-6-14(7-9-26)32-20-16-11-25-27(19(16)23-12-24-20)18-5-4-15(10-17(18)22)33(3,29)30/h4-5,10-14H,6-9H2,1-3H3
InChIKey
XTRUQJBVQBUKSQ-UHFFFAOYSA-N
Compound name
propan-2-yl 4-[1-(2-fluoro-4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

338
Patents

477.14822 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.15550 208.0
[M+Na]+ 500.13744 219.0
[M+NH4]+ 495.18204 210.6
[M+K]+ 516.11138 215.4
[M-H]- 476.14094 207.4
[M+Na-2H]- 498.12289 212.1
[M]+ 477.14767 209.5
[M]- 477.14877 209.5
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