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]+ 448.27071 216.8
[M+Na]+ 470.25265 227.0
[M-H]- 446.25615 222.1
[M+NH4]+ 465.29725 225.2
[M+K]+ 486.22659 219.5
[M+H-H2O]+ 430.26069 204.5
[M+HCOO]- 492.26163 234.9
[M+CH3COO]- 506.27728 242.2
[M+Na-2H]- 468.23810 216.9
[M]+ 447.26288 225.8
[M]- 447.26398 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.