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]+ 479.20375 207.4
[M+Na]+ 501.18569 211.2
[M-H]- 477.18919 209.7
[M+NH4]+ 496.23029 208.7
[M+K]+ 517.15963 206.0
[M+H-H2O]+ 461.19373 196.0
[M+HCOO]- 523.19467 221.2
[M+CH3COO]- 537.21032 236.0
[M+Na-2H]- 499.17114 208.7
[M]+ 478.19592 208.6
[M]- 478.19702 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.