CID 3067477

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

Structural Information

Molecular Formula
C13H16N6O5
SMILES
CN(C)C1=NC=NC2=C1N=CN2[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4O[N+](=O)[O-]
InChI
InChI=1S/C13H16N6O5/c1-17(2)12-9-13(15-5-14-12)18(6-16-9)7-3-22-11-8(24-19(20)21)4-23-10(7)11/h5-8,10-11H,3-4H2,1-2H3/t7-,8-,10+,11+/m0/s1
InChIKey
YVHLUOATXVIKBV-OINDSLJFSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[6-(dimethylamino)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

1
Patents

336.11823 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.12551 170.5
[M+Na]+ 359.10745 177.1
[M-H]- 335.11095 178.0
[M+NH4]+ 354.15205 182.4
[M+K]+ 375.08139 174.4
[M+H-H2O]+ 319.11549 167.0
[M+HCOO]- 381.11643 189.6
[M+CH3COO]- 395.13208 208.0
[M+Na-2H]- 357.09290 175.4
[M]+ 336.11768 173.8
[M]- 336.11878 173.8
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