CID 1396289

476480-18-9

Structural Information

Molecular Formula
C25H23N5O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCC3=CC=CC=C3)CC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C25H23N5O2/c1-29-22-21(23(31)28-25(29)32)30(16-19-12-7-11-18-10-5-6-13-20(18)19)24(27-22)26-15-14-17-8-3-2-4-9-17/h2-13H,14-16H2,1H3,(H,26,27)(H,28,31,32)
InChIKey
ZBJZKKYNXOSNOW-UHFFFAOYSA-N
Compound name
3-methyl-7-(naphthalen-1-ylmethyl)-8-(2-phenylethylamino)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.18518 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.19246 205.3
[M+Na]+ 448.17440 223.2
[M+NH4]+ 443.21900 211.5
[M+K]+ 464.14834 215.2
[M-H]- 424.17790 211.0
[M+Na-2H]- 446.15985 214.2
[M]+ 425.18463 209.6
[M]- 425.18573 209.6
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.