CID 3067660

5-(2-hydroxy-3-(4-methoxyphenoxy)-propylamino)-5-desoxy-1,4:3,6-dianhydro-l-idit-2-nitrat hcl

Structural Information

Molecular Formula
C16H22N2O8
SMILES
COC1=CC=C(C=C1)OCC(CN[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3O[N+](=O)[O-])O
InChI
InChI=1S/C16H22N2O8/c1-22-11-2-4-12(5-3-11)23-7-10(19)6-17-13-8-24-16-14(26-18(20)21)9-25-15(13)16/h2-5,10,13-17,19H,6-9H2,1H3/t10?,13-,14-,15+,16+/m0/s1
InChIKey
UCNZPLFHQPMSTN-CPIHLXIWSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-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

370.1376 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.14488 180.6
[M+Na]+ 393.12682 182.0
[M-H]- 369.13032 187.3
[M+NH4]+ 388.17142 191.8
[M+K]+ 409.10076 179.4
[M+H-H2O]+ 353.13486 178.8
[M+HCOO]- 415.13580 199.5
[M+CH3COO]- 429.15145 208.4
[M+Na-2H]- 391.11227 184.8
[M]+ 370.13705 182.5
[M]- 370.13815 182.5
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.