CID 651097

389060-08-6

Structural Information

Molecular Formula
C22H24N6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNCC3)CC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C22H24N6O2/c1-25-19-18(20(29)26(2)22(25)30)28(21(24-19)27-12-10-23-11-13-27)14-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,23H,10-14H2,1-2H3
InChIKey
RFOQPGZBMDFBEQ-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-piperazin-1-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

12
Patents

404.19608 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.20336 204.5
[M+Na]+ 427.18530 215.1
[M-H]- 403.18880 207.6
[M+NH4]+ 422.22990 210.0
[M+K]+ 443.15924 205.4
[M+H-H2O]+ 387.19334 191.3
[M+HCOO]- 449.19428 215.0
[M+CH3COO]- 463.20993 211.5
[M+Na-2H]- 425.17075 204.7
[M]+ 404.19553 204.0
[M]- 404.19663 204.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe