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]+ 309.144476 169.6
[M+Na]+ 331.126418 172.4
[M-H]- 307.129924 177.5
[M+NH4]+ 326.171023 184.4
[M+K]+ 347.100358 168.3
[M+H-H2O]+ 291.134460 167.8
[M+HCOO]- 353.135401 191.1
[M+CH3COO]- 367.151051 199.2
[M+Na-2H]- 329.111866 175.1
[M]+ 308.13665142 169.2
[M]- 308.13774858 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.