CID 3067615

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

Structural Information

Molecular Formula
C17H24N2O8
SMILES
COC1=CC(=CC(=C1)OCCCN[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3O[N+](=O)[O-])OC
InChI
InChI=1S/C17H24N2O8/c1-22-11-6-12(23-2)8-13(7-11)24-5-3-4-18-14-9-25-17-15(27-19(20)21)10-26-16(14)17/h6-8,14-18H,3-5,9-10H2,1-2H3/t14-,15-,16+,17+/m0/s1
InChIKey
VBKWBHPHLWPXOA-MWDXBVQZSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[3-(3,5-dimethoxyphenoxy)propylamino]-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

384.15326 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.16054 186.3
[M+Na]+ 407.14248 193.9
[M+NH4]+ 402.18708 191.2
[M+K]+ 423.11642 197.0
[M-H]- 383.14598 191.3
[M+Na-2H]- 405.12793 186.2
[M]+ 384.15271 188.2
[M]- 384.15381 188.2
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.