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 179.0
[M+Na]+ 387.12750 188.0
[M+NH4]+ 382.17210 184.0
[M+K]+ 403.10144 191.7
[M-H]- 363.13100 184.3
[M+Na-2H]- 385.11295 180.4
[M]+ 364.13773 181.1
[M]- 364.13883 181.1
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.