CID 169502070

N-[(2r)-2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-hydroxypentyl]-2,2-dihydroxyacetamide

Structural Information

Molecular Formula
C24H26N6O5
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)C3=NN(C4=NC=NC(=C34)N)[C@H](CCCO)CNC(=O)C(O)O
InChI
InChI=1S/C24H26N6O5/c25-21-19-20(15-8-10-18(11-9-15)35-17-6-2-1-3-7-17)29-30(22(19)28-14-27-21)16(5-4-12-31)13-26-23(32)24(33)34/h1-3,6-11,14,16,24,31,33-34H,4-5,12-13H2,(H,26,32)(H2,25,27,28)/t16-/m1/s1
InChIKey
QBHKNZHFLDSLBV-MRXNPFEDSA-N
Compound name
N-[(2R)-2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-hydroxypentyl]-2,2-dihydroxyacetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

478.19647 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.203746 207.4
[M+Na]+ 501.185688 211.2
[M-H]- 477.189194 209.7
[M+NH4]+ 496.230293 208.7
[M+K]+ 517.159628 206.0
[M+H-H2O]+ 461.193730 196.0
[M+HCOO]- 523.194671 221.2
[M+CH3COO]- 537.210321 236.0
[M+Na-2H]- 499.171136 208.7
[M]+ 478.19592142 208.6
[M]- 478.19701858 208.6
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

No patent data available for this compound.