CID 122432919

2411178-94-2

Structural Information

Molecular Formula
C25H27N7O2
SMILES
C1C[C@H](CN(C1)C(=O)CCN)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
InChI
InChI=1S/C25H27N7O2/c26-13-12-21(33)31-14-4-5-18(15-31)32-25-22(24(27)28-16-29-25)23(30-32)17-8-10-20(11-9-17)34-19-6-2-1-3-7-19/h1-3,6-11,16,18H,4-5,12-15,26H2,(H2,27,28,29)/t18-/m1/s1
InChIKey
LVMDEUIZJJQZHW-GOSISDBHSA-N
Compound name
3-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

457.22263 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.22991 210.6
[M+Na]+ 480.21185 224.4
[M+NH4]+ 475.25645 215.4
[M+K]+ 496.18579 219.2
[M-H]- 456.21535 216.9
[M+Na-2H]- 478.19730 218.9
[M]+ 457.22208 214.1
[M]- 457.22318 214.1
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