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 202.8
[M+Na]+ 442.18496 212.7
[M-H]- 418.18846 208.2
[M+NH4]+ 437.22956 209.4
[M+K]+ 458.15890 204.5
[M+H-H2O]+ 402.19300 190.7
[M+HCOO]- 464.19394 221.8
[M+CH3COO]- 478.20959 211.4
[M+Na-2H]- 440.17041 205.3
[M]+ 419.19519 207.6
[M]- 419.19629 207.6
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.