CID 3892352

476480-81-6

Structural Information

Molecular Formula
C16H25N5O2
SMILES
CCCCN1C2=C(N=C1NC3CCCCC3)N(C(=O)NC2=O)C
InChI
InChI=1S/C16H25N5O2/c1-3-4-10-21-12-13(20(2)16(23)19-14(12)22)18-15(21)17-11-8-6-5-7-9-11/h11H,3-10H2,1-2H3,(H,17,18)(H,19,22,23)
InChIKey
AWWYKNKJDZMBFP-UHFFFAOYSA-N
Compound name
7-butyl-8-(cyclohexylamino)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.20084 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.20812 177.6
[M+Na]+ 342.19006 186.1
[M-H]- 318.19356 178.9
[M+NH4]+ 337.23466 188.8
[M+K]+ 358.16400 179.8
[M+H-H2O]+ 302.19810 167.5
[M+HCOO]- 364.19904 193.7
[M+CH3COO]- 378.21469 208.6
[M+Na-2H]- 340.17551 179.1
[M]+ 319.20029 177.0
[M]- 319.20139 177.0
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.