CID 3733770

476480-16-7

Structural Information

Molecular Formula
C26H25N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N(C)CC3=CC=CC=C3)CC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C26H25N5O2/c1-28(16-18-10-5-4-6-11-18)25-27-23-22(24(32)30(3)26(33)29(23)2)31(25)17-20-14-9-13-19-12-7-8-15-21(19)20/h4-15H,16-17H2,1-3H3
InChIKey
YTJCYWFKGYUNQX-UHFFFAOYSA-N
Compound name
8-[benzyl(methyl)amino]-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

439.20084 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.20812 211.8
[M+Na]+ 462.19006 223.0
[M-H]- 438.19356 220.7
[M+NH4]+ 457.23466 219.6
[M+K]+ 478.16400 214.9
[M+H-H2O]+ 422.19810 198.5
[M+HCOO]- 484.19904 230.8
[M+CH3COO]- 498.21469 220.8
[M+Na-2H]- 460.17551 213.9
[M]+ 439.20029 217.9
[M]- 439.20139 217.9
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.