CID 3067628

2-(acetylamino)-1,4:3,6-dianhydro-2-deoxy-l-iditol 5-nitrate

Structural Information

Molecular Formula
C8H12N2O6
SMILES
CC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2O[N+](=O)[O-]
InChI
InChI=1S/C8H12N2O6/c1-4(11)9-5-2-14-8-6(16-10(12)13)3-15-7(5)8/h5-8H,2-3H2,1H3,(H,9,11)/t5-,6-,7+,8+/m0/s1
InChIKey
JAWMUYPGNOTFSM-RULNZFCNSA-N
Compound name
[(3S,3aR,6S,6aS)-3-acetamido-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

232.06953 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.07681 147.4
[M+Na]+ 255.05875 152.1
[M-H]- 231.06225 152.7
[M+NH4]+ 250.10335 165.4
[M+K]+ 271.03269 150.2
[M+H-H2O]+ 215.06679 147.4
[M+HCOO]- 277.06773 169.0
[M+CH3COO]- 291.08338 183.7
[M+Na-2H]- 253.04420 153.7
[M]+ 232.06898 146.8
[M]- 232.07008 146.8
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.