CID 663312

579440-21-4

Structural Information

Molecular Formula
C25H29N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN(C)CC3=CC=CC=C3)CCCC4=CC=CC=C4
InChI
InChI=1S/C25H29N5O2/c1-27(17-20-13-8-5-9-14-20)18-21-26-23-22(24(31)29(3)25(32)28(23)2)30(21)16-10-15-19-11-6-4-7-12-19/h4-9,11-14H,10,15-18H2,1-3H3
InChIKey
MWCSXTGSSKNQJY-UHFFFAOYSA-N
Compound name
8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(3-phenylpropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

431.23212 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.23940 207.1
[M+Na]+ 454.22134 223.7
[M+NH4]+ 449.26594 212.6
[M+K]+ 470.19528 216.7
[M-H]- 430.22484 212.3
[M+Na-2H]- 452.20679 215.8
[M]+ 431.23157 211.0
[M]- 431.23267 211.0
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.