CID 216618

37506-74-4

Structural Information

Molecular Formula
C25H28N6O2
SMILES
C1CN(CCN1C2=NC=NC3=C2N=CN3CC(CO)O)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C25H28N6O2/c32-16-21(33)15-31-18-28-22-24(26-17-27-25(22)31)30-13-11-29(12-14-30)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,17-18,21,23,32-33H,11-16H2
InChIKey
QLCXMURPOHOVGQ-UHFFFAOYSA-N
Compound name
3-[6-(4-benzhydrylpiperazin-1-yl)purin-9-yl]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.2274 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.234676 205.2
[M+Na]+ 467.216618 209.0
[M-H]- 443.220124 207.7
[M+NH4]+ 462.261223 205.8
[M+K]+ 483.190558 200.5
[M+H-H2O]+ 427.224660 190.9
[M+HCOO]- 489.225601 212.7
[M+CH3COO]- 503.241251 209.5
[M+Na-2H]- 465.202066 205.3
[M]+ 444.22685142 201.2
[M]- 444.22794858 201.2
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.