CID 135508716

(1r,4s,5r-)-9-[4,5-bis(hydroxymethyl)cyclohexan-1-yl]-9h-guanine

Structural Information

Molecular Formula
C13H19N5O3
SMILES
C1C[C@@H]([C@@H](C[C@@H]1N2C=NC3=C2N=C(NC3=O)N)CO)CO
InChI
InChI=1S/C13H19N5O3/c14-13-16-11-10(12(21)17-13)15-6-18(11)9-2-1-7(4-19)8(3-9)5-20/h6-9,19-20H,1-5H2,(H3,14,16,17,21)/t7-,8+,9-/m1/s1
InChIKey
SNCFJLSVMLYJNX-HRDYMLBCSA-N
Compound name
2-amino-9-[(1R,3R,4S)-3,4-bis(hydroxymethyl)cyclohexyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.1488 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.15608 168.3
[M+Na]+ 316.13802 176.9
[M-H]- 292.14152 167.1
[M+NH4]+ 311.18262 178.9
[M+K]+ 332.11196 170.7
[M+H-H2O]+ 276.14606 159.4
[M+HCOO]- 338.14700 181.9
[M+CH3COO]- 352.16265 177.1
[M+Na-2H]- 314.12347 169.8
[M]+ 293.14825 164.4
[M]- 293.14935 164.4
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.