CID 3077412

134186-11-1

Structural Information

Molecular Formula
C16H19ClN4O6
SMILES
C1CN(CCN1[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3O[N+](=O)[O-])C(=O)C4=CN=C(C=C4)Cl
InChI
InChI=1S/C16H19ClN4O6/c17-13-2-1-10(7-18-13)16(22)20-5-3-19(4-6-20)11-8-25-15-12(27-21(23)24)9-26-14(11)15/h1-2,7,11-12,14-15H,3-6,8-9H2/t11-,12-,14+,15+/m0/s1
InChIKey
HQBSCEAKYWBSOJ-DDHJSBNISA-N
Compound name
[(3S,3aR,6S,6aS)-3-[4-(6-chloropyridine-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

398.0993 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.10658 183.6
[M+Na]+ 421.08852 193.8
[M+NH4]+ 416.13312 188.9
[M+K]+ 437.06246 196.8
[M-H]- 397.09202 189.0
[M+Na-2H]- 419.07397 185.0
[M]+ 398.09875 186.3
[M]- 398.09985 186.3
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.