CID 482731

Chembl282982

Structural Information

Molecular Formula
C16H18N4O
SMILES
C1CCC(CC1)CN2C=NC3=C(N=CN=C32)C4=CC=CO4
InChI
InChI=1S/C16H18N4O/c1-2-5-12(6-3-1)9-20-11-19-15-14(13-7-4-8-21-13)17-10-18-16(15)20/h4,7-8,10-12H,1-3,5-6,9H2
InChIKey
AVOJBTZQXLDCSM-UHFFFAOYSA-N
Compound name
9-(cyclohexylmethyl)-6-(furan-2-yl)purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

282.14807 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.15535 163.6
[M+Na]+ 305.13729 171.7
[M-H]- 281.14079 169.6
[M+NH4]+ 300.18189 176.7
[M+K]+ 321.11123 167.8
[M+H-H2O]+ 265.14533 152.9
[M+HCOO]- 327.14627 181.0
[M+CH3COO]- 341.16192 174.5
[M+Na-2H]- 303.12274 166.2
[M]+ 282.14752 163.1
[M]- 282.14862 163.1
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.