CID 4587864

476480-88-3

Structural Information

Molecular Formula
C26H33N5O2
SMILES
CCCCN(CCCC)C1=NC2=C(N1CC3=CC=CC4=CC=CC=C43)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C26H33N5O2/c1-5-7-16-30(17-8-6-2)25-27-23-22(24(32)29(4)26(33)28(23)3)31(25)18-20-14-11-13-19-12-9-10-15-21(19)20/h9-15H,5-8,16-18H2,1-4H3
InChIKey
SBUNXBLZIOYWBK-UHFFFAOYSA-N
Compound name
8-(dibutylamino)-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

447.26343 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.270706 216.8
[M+Na]+ 470.252648 227.0
[M-H]- 446.256154 222.1
[M+NH4]+ 465.297253 225.2
[M+K]+ 486.226588 219.5
[M+H-H2O]+ 430.260690 204.5
[M+HCOO]- 492.261631 234.9
[M+CH3COO]- 506.277281 242.2
[M+Na-2H]- 468.238096 216.9
[M]+ 447.26288142 225.8
[M]- 447.26397858 225.8
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.