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 209.3
[M+Na]+ 454.22134 219.1
[M-H]- 430.22484 217.0
[M+NH4]+ 449.26594 216.8
[M+K]+ 470.19528 211.7
[M+H-H2O]+ 414.22938 196.3
[M+HCOO]- 476.23032 229.4
[M+CH3COO]- 490.24597 218.3
[M+Na-2H]- 452.20679 210.2
[M]+ 431.23157 216.3
[M]- 431.23267 216.3
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.