CID 3067650

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

Structural Information

Molecular Formula
C15H20N2O5
SMILES
C1[C@@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])NCCCC3=CC=CC=C3
InChI
InChI=1S/C15H20N2O5/c18-17(19)22-13-10-21-14-12(9-20-15(13)14)16-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12-16H,4,7-10H2/t12-,13-,14+,15+/m0/s1
InChIKey
JCFSCCGZEDYHIL-BYNSBNAKSA-N
Compound name
[(3S,3aR,6S,6aS)-3-(3-phenylpropylamino)-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

308.1372 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.14448 169.6
[M+Na]+ 331.12642 172.4
[M-H]- 307.12992 177.5
[M+NH4]+ 326.17102 184.4
[M+K]+ 347.10036 168.3
[M+H-H2O]+ 291.13446 167.8
[M+HCOO]- 353.13540 191.1
[M+CH3COO]- 367.15105 199.2
[M+Na-2H]- 329.11187 175.1
[M]+ 308.13665 169.2
[M]- 308.13775 169.2
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.