CID 1081300

476479-96-6

Structural Information

Molecular Formula
C24H28N6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCN(CC3)CCO)CC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C24H28N6O3/c1-26-21-20(22(32)27(2)24(26)33)30(16-18-8-5-7-17-6-3-4-9-19(17)18)23(25-21)29-12-10-28(11-13-29)14-15-31/h3-9,31H,10-16H2,1-2H3
InChIKey
BHQJOAYRTXYKJX-UHFFFAOYSA-N
Compound name
8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.2223 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.22958 213.5
[M+Na]+ 471.21152 229.8
[M+NH4]+ 466.25612 217.9
[M+K]+ 487.18546 223.9
[M-H]- 447.21502 216.4
[M+Na-2H]- 469.19697 218.3
[M]+ 448.22175 216.6
[M]- 448.22285 216.6
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.