CID 663141

Smr000035260

Structural Information

Molecular Formula
C25H30N6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN3CCN(CC3)CCO)CC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C25H30N6O3/c1-27-23-22(24(33)28(2)25(27)34)31(16-19-8-5-7-18-6-3-4-9-20(18)19)21(26-23)17-30-12-10-29(11-13-30)14-15-32/h3-9,32H,10-17H2,1-2H3
InChIKey
MLJLBAWSOLFFDJ-UHFFFAOYSA-N
Compound name
8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

462.23795 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.24523 220.5
[M+Na]+ 485.22717 230.1
[M-H]- 461.23067 223.5
[M+NH4]+ 480.27177 223.7
[M+K]+ 501.20111 220.7
[M+H-H2O]+ 445.23521 206.8
[M+HCOO]- 507.23615 229.9
[M+CH3COO]- 521.25180 226.3
[M+Na-2H]- 483.21262 218.7
[M]+ 462.23740 222.5
[M]- 462.23850 222.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.