CID 1081309

476480-08-7

Structural Information

Molecular Formula
C22H23N5O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C22H23N5O2/c1-25-19-18(20(28)24-22(25)29)27(21(23-19)26-12-5-2-6-13-26)14-16-10-7-9-15-8-3-4-11-17(15)16/h3-4,7-11H,2,5-6,12-14H2,1H3,(H,24,28,29)
InChIKey
DTWCTLAHJUZMMR-UHFFFAOYSA-N
Compound name
3-methyl-7-(naphthalen-1-ylmethyl)-8-piperidin-1-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.18518 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.19246 197.7
[M+Na]+ 412.17440 207.5
[M-H]- 388.17790 201.8
[M+NH4]+ 407.21900 204.9
[M+K]+ 428.14834 198.2
[M+H-H2O]+ 372.18244 184.9
[M+HCOO]- 434.18338 209.7
[M+CH3COO]- 448.19903 205.3
[M+Na-2H]- 410.15985 199.0
[M]+ 389.18463 196.3
[M]- 389.18573 196.3
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.