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 207.4
[M+Na]+ 449.22717 215.4
[M-H]- 425.23067 209.3
[M+NH4]+ 444.27177 211.0
[M+K]+ 465.20111 207.7
[M+H-H2O]+ 409.23521 194.6
[M+HCOO]- 471.23615 217.7
[M+CH3COO]- 485.25180 213.6
[M+Na-2H]- 447.21262 205.3
[M]+ 426.23740 208.7
[M]- 426.23850 208.7
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.