CID 3829694

309938-16-7

Structural Information

Molecular Formula
C23H25N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCCC3)CC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C23H25N5O2/c1-25-20-19(21(29)26(2)23(25)30)28(22(24-20)27-13-6-3-7-14-27)15-17-11-8-10-16-9-4-5-12-18(16)17/h4-5,8-12H,3,6-7,13-15H2,1-2H3
InChIKey
IAGDZZSIVHLVCH-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-piperidin-1-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.20084 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.208116 203.6
[M+Na]+ 426.190058 214.2
[M-H]- 402.193564 209.1
[M+NH4]+ 421.234663 211.2
[M+K]+ 442.163998 205.4
[M+H-H2O]+ 386.198100 190.3
[M+HCOO]- 448.199041 216.6
[M+CH3COO]- 462.214691 211.7
[M+Na-2H]- 424.175506 203.8
[M]+ 403.20029142 204.5
[M]- 403.20138858 204.5
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.