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 204.6
[M+Na]+ 443.21662 214.0
[M-H]- 419.22012 208.9
[M+NH4]+ 438.26122 212.9
[M+K]+ 459.19056 206.5
[M+H-H2O]+ 403.22466 193.0
[M+HCOO]- 465.22560 223.5
[M+CH3COO]- 479.24125 213.0
[M+Na-2H]- 441.20207 207.9
[M]+ 420.22685 210.1
[M]- 420.22795 210.1
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.