CID 3817239

843633-55-6

Structural Information

Molecular Formula
C27H27N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN(C)CC3=CC=CC=C3)CC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C27H27N5O2/c1-29(16-19-10-5-4-6-11-19)18-23-28-25-24(26(33)31(3)27(34)30(25)2)32(23)17-21-14-9-13-20-12-7-8-15-22(20)21/h4-15H,16-18H2,1-3H3
InChIKey
FJMFNXKYYQOKPK-UHFFFAOYSA-N
Compound name
8-[[benzyl(methyl)amino]methyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.21646 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.22374 216.1
[M+Na]+ 476.20568 226.8
[M-H]- 452.20918 224.8
[M+NH4]+ 471.25028 223.4
[M+K]+ 492.17962 218.6
[M+H-H2O]+ 436.21372 202.6
[M+HCOO]- 498.21466 234.7
[M+CH3COO]- 512.23031 224.7
[M+Na-2H]- 474.19113 217.8
[M]+ 453.21591 222.5
[M]- 453.21701 222.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.