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 189.9
[M+Na]+ 421.08852 192.7
[M-H]- 397.09202 196.9
[M+NH4]+ 416.13312 197.4
[M+K]+ 437.06246 187.7
[M+H-H2O]+ 381.09656 185.5
[M+HCOO]- 443.09750 197.6
[M+CH3COO]- 457.11315 210.4
[M+Na-2H]- 419.07397 189.9
[M]+ 398.09875 187.7
[M]- 398.09985 187.7
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.