CID 16097993

Schembl21565111

Structural Information

Molecular Formula
C12H16N4O3
SMILES
CCC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H](C[C@H](O3)CO)O
InChI
InChI=1S/C12H16N4O3/c1-2-8-10-11(14-5-13-8)16(6-15-10)12-9(18)3-7(4-17)19-12/h5-7,9,12,17-18H,2-4H2,1H3/t7-,9+,12+/m0/s1
InChIKey
KYIFVCPKISUABP-LPBBDHJYSA-N
Compound name
(2R,3R,5S)-2-(6-ethylpurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

264.12225 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.12953 159.0
[M+Na]+ 287.11147 169.2
[M-H]- 263.11497 160.7
[M+NH4]+ 282.15607 172.6
[M+K]+ 303.08541 166.1
[M+H-H2O]+ 247.11951 150.9
[M+HCOO]- 309.12045 175.3
[M+CH3COO]- 323.13610 170.3
[M+Na-2H]- 285.09692 160.9
[M]+ 264.12170 161.3
[M]- 264.12280 161.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe