CID 3067652

5-(4-(4-methoxyphenyl)-butylamino)-5-desoxy-1,4:3,6-dianhydro-l-idit-2-nitrat hcl [german]

Structural Information

Molecular Formula
C17H24N2O6
SMILES
COC1=CC=C(C=C1)CCCCN[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3O[N+](=O)[O-]
InChI
InChI=1S/C17H24N2O6/c1-22-13-7-5-12(6-8-13)4-2-3-9-18-14-10-23-17-15(25-19(20)21)11-24-16(14)17/h5-8,14-18H,2-4,9-11H2,1H3/t14-,15-,16+,17+/m0/s1
InChIKey
RAXLXURBDONONL-MWDXBVQZSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[4-(4-methoxyphenyl)butylamino]-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

352.16342 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.170696 181.9
[M+Na]+ 375.152638 184.4
[M-H]- 351.156144 189.8
[M+NH4]+ 370.197243 195.0
[M+K]+ 391.126578 180.4
[M+H-H2O]+ 335.160680 179.9
[M+HCOO]- 397.161621 202.8
[M+CH3COO]- 411.177271 208.5
[M+Na-2H]- 373.138086 186.1
[M]+ 352.16287142 183.9
[M]- 352.16396858 183.9
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.