CID 1081321

476480-39-4

Structural Information

Molecular Formula
C25H23N5O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N(C)CC3=CC=CC=C3)CC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C25H23N5O2/c1-28(15-17-9-4-3-5-10-17)24-26-22-21(23(31)27-25(32)29(22)2)30(24)16-19-13-8-12-18-11-6-7-14-20(18)19/h3-14H,15-16H2,1-2H3,(H,27,31,32)
InChIKey
FMFLIDLNVGENCI-UHFFFAOYSA-N
Compound name
8-[benzyl(methyl)amino]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.18518 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.19246 203.9
[M+Na]+ 448.17440 222.0
[M+NH4]+ 443.21900 210.4
[M+K]+ 464.14834 214.6
[M-H]- 424.17790 209.9
[M+Na-2H]- 446.15985 213.2
[M]+ 425.18463 208.3
[M]- 425.18573 208.3
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.