CID 3081529

Dineca

Structural Information

Molecular Formula
C12H14N8O8
SMILES
CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O[N+](=O)[O-])O[N+](=O)[O-]
InChI
InChI=1S/C12H14N8O8/c1-2-14-11(21)7-6(27-19(22)23)8(28-20(24)25)12(26-7)18-4-17-5-9(13)15-3-16-10(5)18/h3-4,6-8,12H,2H2,1H3,(H,14,21)(H2,13,15,16)/t6-,7+,8-,12-/m1/s1
InChIKey
CHMXERRSDPKARP-BSFVXNEUSA-N
Compound name
[(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-5-(ethylcarbamoyl)-4-nitrooxyoxolan-3-yl] nitrate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

19
Patents

398.09344 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.10072 181.2
[M+Na]+ 421.08266 189.1
[M+NH4]+ 416.12726 182.8
[M+K]+ 437.05660 197.7
[M-H]- 397.08616 183.7
[M+Na-2H]- 419.06811 181.5
[M]+ 398.09289 182.0
[M]- 398.09399 182.0
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

patents stripe