CID 3067479

1,4:3,6-dianhydro-2-deoxy-2-(6-(ethylamino)-9h-purin-9-yl)-l-iditol 5-nitrate mononitrate

Structural Information

Molecular Formula
C13H16N6O5
SMILES
CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4O[N+](=O)[O-]
InChI
InChI=1S/C13H16N6O5/c1-2-14-12-9-13(16-5-15-12)18(6-17-9)7-3-22-11-8(24-19(20)21)4-23-10(7)11/h5-8,10-11H,2-4H2,1H3,(H,14,15,16)/t7-,8-,10+,11+/m0/s1
InChIKey
HTEWVSCFCSXWCZ-OINDSLJFSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[6-(ethylamino)purin-9-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.11823 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.12551 169.5
[M+Na]+ 359.10745 179.6
[M+NH4]+ 354.15205 174.7
[M+K]+ 375.08139 185.2
[M-H]- 335.11095 173.7
[M+Na-2H]- 357.09290 170.7
[M]+ 336.11768 171.6
[M]- 336.11878 171.6
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

No patent data available for this compound.