CID 91971609

1654820-87-7

Structural Information

Molecular Formula
C25H26N6O4
SMILES
C1C[C@H](CN(C1)C(=O)C(CO)O)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
InChI
InChI=1S/C25H26N6O4/c26-23-21-22(16-8-10-19(11-9-16)35-18-6-2-1-3-7-18)29-31(24(21)28-15-27-23)17-5-4-12-30(13-17)25(34)20(33)14-32/h1-3,6-11,15,17,20,32-33H,4-5,12-14H2,(H2,26,27,28)/t17-,20?/m1/s1
InChIKey
NWKPMPRXJGMTKQ-DIAVIDTQSA-N
Compound name
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

15
Patents

474.20154 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.20882 209.9
[M+Na]+ 497.19076 214.4
[M-H]- 473.19426 214.5
[M+NH4]+ 492.23536 210.5
[M+K]+ 513.16470 207.5
[M+H-H2O]+ 457.19880 196.8
[M+HCOO]- 519.19974 219.9
[M+CH3COO]- 533.21539 214.8
[M+Na-2H]- 495.17621 209.3
[M]+ 474.20099 207.0
[M]- 474.20209 207.0
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

No patent data available for this compound.