CID 1081302

476479-99-9

Structural Information

Molecular Formula
C21H24N6O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCCN(C)C)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C21H24N6O2/c1-25(2)12-11-22-20-23-18-17(19(28)24-21(29)26(18)3)27(20)13-15-9-6-8-14-7-4-5-10-16(14)15/h4-10H,11-13H2,1-3H3,(H,22,23)(H,24,28,29)
InChIKey
NLWJSXFCLUYVLB-UHFFFAOYSA-N
Compound name
8-[2-(dimethylamino)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

392.19608 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.20336 194.7
[M+Na]+ 415.18530 209.4
[M+NH4]+ 410.22990 200.2
[M+K]+ 431.15924 203.9
[M-H]- 391.18880 198.2
[M+Na-2H]- 413.17075 200.8
[M]+ 392.19553 197.6
[M]- 392.19663 197.6
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.