CID 154700131

Ns00117840

Structural Information

Molecular Formula
C14H20N4O3
SMILES
CN1C(=O)C2=C(N=C(N2)CO)N(C1=O)CC3CCCCC3
InChI
InChI=1S/C14H20N4O3/c1-17-13(20)11-12(16-10(8-19)15-11)18(14(17)21)7-9-5-3-2-4-6-9/h9,19H,2-8H2,1H3,(H,15,16)
InChIKey
ZAHWULQALWTXHA-UHFFFAOYSA-N
Compound name
3-(cyclohexylmethyl)-8-(hydroxymethyl)-1-methyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.15353 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.16081 168.8
[M+Na]+ 315.14275 178.6
[M-H]- 291.14625 169.2
[M+NH4]+ 310.18735 180.7
[M+K]+ 331.11669 172.5
[M+H-H2O]+ 275.15079 159.6
[M+HCOO]- 337.15173 183.2
[M+CH3COO]- 351.16738 178.6
[M+Na-2H]- 313.12820 170.2
[M]+ 292.15298 167.8
[M]- 292.15408 167.8
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.