CID 135415605

Chembl114794

Structural Information

Molecular Formula
C11H17N5O2
SMILES
CCCCCCN1C2=C(C(=O)NC(=N2)N)NC1=O
InChI
InChI=1S/C11H17N5O2/c1-2-3-4-5-6-16-8-7(13-11(16)18)9(17)15-10(12)14-8/h2-6H2,1H3,(H,13,18)(H3,12,14,15,17)
InChIKey
XDJHEZVQEHEHBM-UHFFFAOYSA-N
Compound name
2-amino-9-hexyl-1,7-dihydropurine-6,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

251.13823 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.14551 157.6
[M+Na]+ 274.12745 168.9
[M-H]- 250.13095 155.0
[M+NH4]+ 269.17205 171.2
[M+K]+ 290.10139 162.7
[M+H-H2O]+ 234.13549 149.5
[M+HCOO]- 296.13643 176.4
[M+CH3COO]- 310.15208 192.6
[M+Na-2H]- 272.11290 161.7
[M]+ 251.13768 158.9
[M]- 251.13878 158.9
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.