CID 209502

19971-99-4

Structural Information

Molecular Formula
C22H30N6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CCC4=CC=CC=C4)O
InChI
InChI=1S/C22H30N6O3/c1-24-20-19(21(30)25(2)22(24)31)28(16-23-20)15-18(29)14-27-12-10-26(11-13-27)9-8-17-6-4-3-5-7-17/h3-7,16,18,29H,8-15H2,1-2H3
InChIKey
YTDDTBOFYLWWLH-UHFFFAOYSA-N
Compound name
7-[2-hydroxy-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.23795 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.24523 205.2
[M+Na]+ 449.22717 218.9
[M+NH4]+ 444.27177 208.6
[M+K]+ 465.20111 214.6
[M-H]- 425.23067 206.5
[M+Na-2H]- 447.21262 209.7
[M]+ 426.23740 207.2
[M]- 426.23850 207.2
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.