CID 135415606

Chembl114845

Structural Information

Molecular Formula
C12H19N5O2
SMILES
CCCCCCN1C2=C(C(=O)NC(=N2)N)N(C1=O)C
InChI
InChI=1S/C12H19N5O2/c1-3-4-5-6-7-17-9-8(16(2)12(17)19)10(18)15-11(13)14-9/h3-7H2,1-2H3,(H3,13,14,15,18)
InChIKey
KDDDELVPWOFFGR-UHFFFAOYSA-N
Compound name
2-amino-9-hexyl-7-methyl-1H-purine-6,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

265.15387 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.16115 162.3
[M+Na]+ 288.14309 174.5
[M-H]- 264.14659 161.3
[M+NH4]+ 283.18769 176.3
[M+K]+ 304.11703 168.8
[M+H-H2O]+ 248.15113 154.1
[M+HCOO]- 310.15207 182.1
[M+CH3COO]- 324.16772 199.1
[M+Na-2H]- 286.12854 165.5
[M]+ 265.15332 166.1
[M]- 265.15442 166.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.