CID 3067476

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

Structural Information

Molecular Formula
C12H14N6O5
SMILES
CNC1=C2C(=NC=N1)N(C=N2)[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4O[N+](=O)[O-]
InChI
InChI=1S/C12H14N6O5/c1-13-11-8-12(15-4-14-11)17(5-16-8)6-2-21-10-7(23-18(19)20)3-22-9(6)10/h4-7,9-10H,2-3H2,1H3,(H,13,14,15)/t6-,7-,9+,10+/m0/s1
InChIKey
LABGSVAWVDOGSX-AKEJEFCPSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[6-(methylamino)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

322.10257 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.10985 165.1
[M+Na]+ 345.09179 175.4
[M+NH4]+ 340.13639 170.5
[M+K]+ 361.06573 181.2
[M-H]- 321.09529 169.3
[M+Na-2H]- 343.07724 166.6
[M]+ 322.10202 167.3
[M]- 322.10312 167.3
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

No patent data available for this compound.