CID 3649081

476480-71-4

Structural Information

Molecular Formula
C16H27N5O2
SMILES
CCCCCCNC1=NC2=C(N1CCCC)C(=O)NC(=O)N2C
InChI
InChI=1S/C16H27N5O2/c1-4-6-8-9-10-17-15-18-13-12(21(15)11-7-5-2)14(22)19-16(23)20(13)3/h4-11H2,1-3H3,(H,17,18)(H,19,22,23)
InChIKey
XAAVUEAUJUEPSB-UHFFFAOYSA-N
Compound name
7-butyl-8-(hexylamino)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.21646 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.22374 179.4
[M+Na]+ 344.20568 189.7
[M-H]- 320.20918 178.1
[M+NH4]+ 339.25028 191.4
[M+K]+ 360.17962 183.5
[M+H-H2O]+ 304.21372 170.3
[M+HCOO]- 366.21466 198.5
[M+CH3COO]- 380.23031 211.5
[M+Na-2H]- 342.19113 181.6
[M]+ 321.21591 185.5
[M]- 321.21701 185.5
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.