CID 3067480

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

Structural Information

Molecular Formula
C15H18N6O5
SMILES
C1CCN(C1)C2=NC=NC3=C2N=CN3[C@H]4CO[C@H]5[C@@H]4OC[C@@H]5O[N+](=O)[O-]
InChI
InChI=1S/C15H18N6O5/c22-21(23)26-10-6-25-12-9(5-24-13(10)12)20-8-18-11-14(16-7-17-15(11)20)19-3-1-2-4-19/h7-10,12-13H,1-6H2/t9-,10-,12+,13+/m0/s1
InChIKey
IIECNRDTSQEIEH-YRRQLQLVSA-N
Compound name
[(3S,3aR,6S,6aS)-3-(6-pyrrolidin-1-ylpurin-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

362.13388 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.14116 175.4
[M+Na]+ 385.12310 180.6
[M-H]- 361.12660 183.5
[M+NH4]+ 380.16770 185.8
[M+K]+ 401.09704 177.2
[M+H-H2O]+ 345.13114 171.9
[M+HCOO]- 407.13208 190.4
[M+CH3COO]- 421.14773 206.4
[M+Na-2H]- 383.10855 175.6
[M]+ 362.13333 175.1
[M]- 362.13443 175.1
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