CID 3077404

L-iditol, 1,4:3,6-dianhydro-2-deoxy-2-(4-(3-pyridinylcarbonyl)-1-piperazinyl)-, 5-nitrate

Structural Information

Molecular Formula
C16H20N4O6
SMILES
C1CN(CCN1[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3O[N+](=O)[O-])C(=O)C4=CN=CC=C4
InChI
InChI=1S/C16H20N4O6/c21-16(11-2-1-3-17-8-11)19-6-4-18(5-7-19)12-9-24-15-13(26-20(22)23)10-25-14(12)15/h1-3,8,12-15H,4-7,9-10H2/t12-,13-,14+,15+/m0/s1
InChIKey
IPCFJCRANDEEFR-BYNSBNAKSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[4-(pyridine-3-carbonyl)piperazin-1-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

364.13828 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.14556 180.3
[M+Na]+ 387.12750 182.0
[M-H]- 363.13100 187.4
[M+NH4]+ 382.17210 188.2
[M+K]+ 403.10144 178.2
[M+H-H2O]+ 347.13554 175.5
[M+HCOO]- 409.13648 192.8
[M+CH3COO]- 423.15213 205.7
[M+Na-2H]- 385.11295 181.8
[M]+ 364.13773 175.7
[M]- 364.13883 175.7
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.