CID 3077418

134186-18-8

Structural Information

Molecular Formula
C16H20N4O7
SMILES
C1CN(CCN1[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3O[N+](=O)[O-])C(=O)C4=CNC(=O)C=C4
InChI
InChI=1S/C16H20N4O7/c21-13-2-1-10(7-17-13)16(22)19-5-3-18(4-6-19)11-8-25-15-12(27-20(23)24)9-26-14(11)15/h1-2,7,11-12,14-15H,3-6,8-9H2,(H,17,21)/t11-,12-,14+,15+/m0/s1
InChIKey
YLMROYSFBJRTEI-DDHJSBNISA-N
Compound name
[(3S,3aR,6S,6aS)-3-[4-(6-oxo-1H-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

380.1332 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.14048 181.5
[M+Na]+ 403.12242 189.8
[M+NH4]+ 398.16702 185.3
[M+K]+ 419.09636 194.5
[M-H]- 379.12592 185.6
[M+Na-2H]- 401.10787 181.6
[M]+ 380.13265 183.1
[M]- 380.13375 183.1
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.