CID 662644

573693-78-4

Structural Information

Molecular Formula
C23H25N5O3
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCC3=CC=C(C=C3)OC)CCCC4=CC=CC=C4
InChI
InChI=1S/C23H25N5O3/c1-27-20-19(21(29)26-23(27)30)28(14-6-9-16-7-4-3-5-8-16)22(25-20)24-15-17-10-12-18(31-2)13-11-17/h3-5,7-8,10-13H,6,9,14-15H2,1-2H3,(H,24,25)(H,26,29,30)
InChIKey
HGLKNFCYVJQGPL-UHFFFAOYSA-N
Compound name
8-[(4-methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

419.19574 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.20302 203.3
[M+Na]+ 442.18496 219.1
[M+NH4]+ 437.22956 208.0
[M+K]+ 458.15890 212.8
[M-H]- 418.18846 207.3
[M+Na-2H]- 440.17041 211.0
[M]+ 419.19519 206.6
[M]- 419.19629 206.6
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.