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 216.5
[M+Na]+ 471.21152 226.6
[M-H]- 447.21502 219.6
[M+NH4]+ 466.25612 220.2
[M+K]+ 487.18546 217.3
[M+H-H2O]+ 431.21956 203.0
[M+HCOO]- 493.22050 226.3
[M+CH3COO]- 507.23615 222.7
[M+Na-2H]- 469.19697 215.1
[M]+ 448.22175 218.2
[M]- 448.22285 218.2
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.