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]+ 293.160806 168.8
[M+Na]+ 315.142748 178.6
[M-H]- 291.146254 169.2
[M+NH4]+ 310.187353 180.7
[M+K]+ 331.116688 172.5
[M+H-H2O]+ 275.150790 159.6
[M+HCOO]- 337.151731 183.2
[M+CH3COO]- 351.167381 178.6
[M+Na-2H]- 313.128196 170.2
[M]+ 292.15298142 167.8
[M]- 292.15407858 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.