CID 663244

587003-68-7

Structural Information

Molecular Formula
C24H27N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN(C)CC3=CC=CC=C3)CCC4=CC=CC=C4
InChI
InChI=1S/C24H27N5O2/c1-26(16-19-12-8-5-9-13-19)17-20-25-22-21(23(30)28(3)24(31)27(22)2)29(20)15-14-18-10-6-4-7-11-18/h4-13H,14-17H2,1-3H3
InChIKey
SWLNPFSZEOGCNI-UHFFFAOYSA-N
Compound name
8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

417.21646 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.22374 205.0
[M+Na]+ 440.20568 215.3
[M-H]- 416.20918 212.8
[M+NH4]+ 435.25028 213.0
[M+K]+ 456.17962 208.1
[M+H-H2O]+ 400.21372 192.2
[M+HCOO]- 462.21466 225.4
[M+CH3COO]- 476.23031 214.4
[M+Na-2H]- 438.19113 206.4
[M]+ 417.21591 211.6
[M]- 417.21701 211.6
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.