CID 135456714

[(n)-2'-deoxy-methanocarba-g]

Structural Information

Molecular Formula
C12H15N5O3
SMILES
C1[C@@H]([C@H]2C[C@]2([C@H]1O)CO)N3C=NC4=C3N=C(NC4=O)N
InChI
InChI=1S/C12H15N5O3/c13-11-15-9-8(10(20)16-11)14-4-17(9)6-1-7(19)12(3-18)2-5(6)12/h4-7,18-19H,1-3H2,(H3,13,15,16,20)/t5-,6+,7+,12+/m1/s1
InChIKey
YAIZFUYPYNALKQ-FJXCCRBCSA-N
Compound name
2-amino-9-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-bicyclo[3.1.0]hexanyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.1175 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.124776 167.4
[M+Na]+ 300.106718 181.0
[M-H]- 276.110224 169.0
[M+NH4]+ 295.151323 179.1
[M+K]+ 316.080658 172.8
[M+H-H2O]+ 260.114760 161.8
[M+HCOO]- 322.115701 183.2
[M+CH3COO]- 336.131351 177.7
[M+Na-2H]- 298.092166 170.0
[M]+ 277.11695142 169.9
[M]- 277.11804858 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.