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]+ 365.145556 180.3
[M+Na]+ 387.127498 182.0
[M-H]- 363.131004 187.4
[M+NH4]+ 382.172103 188.2
[M+K]+ 403.101438 178.2
[M+H-H2O]+ 347.135540 175.5
[M+HCOO]- 409.136481 192.8
[M+CH3COO]- 423.152131 205.7
[M+Na-2H]- 385.112946 181.8
[M]+ 364.13773142 175.7
[M]- 364.13882858 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.