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]+ 420.203016 202.8
[M+Na]+ 442.184958 212.7
[M-H]- 418.188464 208.2
[M+NH4]+ 437.229563 209.4
[M+K]+ 458.158898 204.5
[M+H-H2O]+ 402.193000 190.7
[M+HCOO]- 464.193941 221.8
[M+CH3COO]- 478.209591 211.4
[M+Na-2H]- 440.170406 205.3
[M]+ 419.19519142 207.6
[M]- 419.19628858 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.