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]+ 426.192456 205.0
[M+Na]+ 448.174398 215.4
[M-H]- 424.177904 211.1
[M+NH4]+ 443.219003 212.0
[M+K]+ 464.148338 205.5
[M+H-H2O]+ 408.182440 192.4
[M+HCOO]- 470.183381 222.6
[M+CH3COO]- 484.199031 213.3
[M+Na-2H]- 446.159846 209.1
[M]+ 425.18463142 207.7
[M]- 425.18572858 207.7
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.