CID 945965

476481-09-1

Structural Information

Molecular Formula
C14H21N5O3
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NC3CCCCC3)CCO
InChI
InChI=1S/C14H21N5O3/c1-18-11-10(12(21)17-14(18)22)19(7-8-20)13(16-11)15-9-5-3-2-4-6-9/h9,20H,2-8H2,1H3,(H,15,16)(H,17,21,22)
InChIKey
KFWNBYBFNOSCHQ-UHFFFAOYSA-N
Compound name
8-(cyclohexylamino)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

307.16443 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.17171 171.5
[M+Na]+ 330.15365 180.3
[M-H]- 306.15715 171.9
[M+NH4]+ 325.19825 182.4
[M+K]+ 346.12759 174.3
[M+H-H2O]+ 290.16169 162.1
[M+HCOO]- 352.16263 187.0
[M+CH3COO]- 366.17828 202.7
[M+Na-2H]- 328.13910 173.8
[M]+ 307.16388 169.9
[M]- 307.16498 169.9
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.