CID 3077424

134213-49-3

Structural Information

Molecular Formula
C16H20N4O7
SMILES
C1C[N+](CCN1C(=O)C2=CN=CC=C2)([C@H]3CO[C@H]4[C@@H]3OC[C@@H]4O[N+](=O)[O-])[O-]
InChI
InChI=1S/C16H20N4O7/c21-16(11-2-1-3-17-8-11)18-4-6-20(24,7-5-18)12-9-25-15-13(27-19(22)23)10-26-14(12)15/h1-3,8,12-15H,4-7,9-10H2/t12-,13-,14+,15+/m0/s1
InChIKey
XXTRYOGEKOURBL-BYNSBNAKSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[1-oxido-4-(pyridine-3-carbonyl)piperazin-1-ium-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

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.14048 185.2
[M+Na]+ 403.12242 185.8
[M-H]- 379.12592 190.8
[M+NH4]+ 398.16702 192.9
[M+K]+ 419.09636 177.1
[M+H-H2O]+ 363.13046 184.9
[M+HCOO]- 425.13140 196.0
[M+CH3COO]- 439.14705 198.4
[M+Na-2H]- 401.10787 190.5
[M]+ 380.13265 177.4
[M]- 380.13375 177.4
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.