CID 3067483

5-(9-adenyl)-5-desoxy-1.4;3.6-dianhydro-l-iditol 2-nitrate hydrochloride hemihydrate

Structural Information

Molecular Formula
C11H12N6O5
SMILES
C1[C@@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])N3C=NC4=C(N=CN=C43)N
InChI
InChI=1S/C11H12N6O5/c12-10-7-11(14-3-13-10)16(4-15-7)5-1-20-9-6(22-17(18)19)2-21-8(5)9/h3-6,8-9H,1-2H2,(H2,12,13,14)/t5-,6-,8+,9+/m0/s1
InChIKey
BPDYQHADKCURTQ-HMJBSVBGSA-N
Compound name
[(3S,3aR,6S,6aS)-3-(6-aminopurin-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

308.0869 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.09418 160.3
[M+Na]+ 331.07612 167.8
[M-H]- 307.07962 166.3
[M+NH4]+ 326.12072 172.5
[M+K]+ 347.05006 163.9
[M+H-H2O]+ 291.08416 157.1
[M+HCOO]- 353.08510 179.1
[M+CH3COO]- 367.10075 198.5
[M+Na-2H]- 329.06157 166.1
[M]+ 308.08635 161.1
[M]- 308.08745 161.1
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

No patent data available for this compound.