CID 654166

476479-98-8

Structural Information

Molecular Formula
C22H24N6O2
SMILES
CN1CCN(CC1)C2=NC3=C(N2CC4=CC=CC5=CC=CC=C54)C(=O)NC(=O)N3C
InChI
InChI=1S/C22H24N6O2/c1-25-10-12-27(13-11-25)21-23-19-18(20(29)24-22(30)26(19)2)28(21)14-16-8-5-7-15-6-3-4-9-17(15)16/h3-9H,10-14H2,1-2H3,(H,24,29,30)
InChIKey
WYFZOUATTKSAMC-UHFFFAOYSA-N
Compound name
3-methyl-8-(4-methylpiperazin-1-yl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

404.19608 Da
Monoisotopic Mass

2.5
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

No patent data available for this compound.