CID 1081303

476480-00-9

Structural Information

Molecular Formula
C23H28N6O2
SMILES
CCN(CC)CCNC1=NC2=C(N1CC3=CC=CC4=CC=CC=C43)C(=O)NC(=O)N2C
InChI
InChI=1S/C23H28N6O2/c1-4-28(5-2)14-13-24-22-25-20-19(21(30)26-23(31)27(20)3)29(22)15-17-11-8-10-16-9-6-7-12-18(16)17/h6-12H,4-5,13-15H2,1-3H3,(H,24,25)(H,26,30,31)
InChIKey
ZMCIQBRMDDNOOY-UHFFFAOYSA-N
Compound name
8-[2-(diethylamino)ethylamino]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.2274 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.23468 203.6
[M+Na]+ 443.21662 217.8
[M+NH4]+ 438.26122 208.7
[M+K]+ 459.19056 211.9
[M-H]- 419.22012 206.9
[M+Na-2H]- 441.20207 209.1
[M]+ 420.22685 206.4
[M]- 420.22795 206.4
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.