CID 1089307

575462-65-6

Structural Information

Molecular Formula
C23H25N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN3CCOCC3)CC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C23H25N5O3/c1-25-21-20(22(29)26(2)23(25)30)28(19(24-21)15-27-10-12-31-13-11-27)14-17-8-5-7-16-6-3-4-9-18(16)17/h3-9H,10-15H2,1-2H3
InChIKey
YRVLRNBTKSECHN-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.19574 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.20302 207.0
[M+Na]+ 442.18496 217.6
[M-H]- 418.18846 213.1
[M+NH4]+ 437.22956 212.5
[M+K]+ 458.15890 210.5
[M+H-H2O]+ 402.19300 193.7
[M+HCOO]- 464.19394 219.1
[M+CH3COO]- 478.20959 214.9
[M+Na-2H]- 440.17041 207.2
[M]+ 419.19519 209.8
[M]- 419.19629 209.8
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.