CID 3067642

5-(n-benzyl-n-methylamino)-5-desoxy-1,4:3,6-dianhydro-l-idit-2-nitrat-hydrochlorid [german]

Structural Information

Molecular Formula
C14H18N2O5
SMILES
CN(CC1=CC=CC=C1)[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3O[N+](=O)[O-]
InChI
InChI=1S/C14H18N2O5/c1-15(7-10-5-3-2-4-6-10)11-8-19-14-12(21-16(17)18)9-20-13(11)14/h2-6,11-14H,7-9H2,1H3/t11-,12-,13+,14+/m0/s1
InChIKey
LAMAEEJPNRPLRW-IGQOVBAYSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[benzyl(methyl)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

294.12158 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.128856 166.3
[M+Na]+ 317.110798 169.6
[M-H]- 293.114304 175.8
[M+NH4]+ 312.155403 182.2
[M+K]+ 333.084738 167.1
[M+H-H2O]+ 277.118840 164.6
[M+HCOO]- 339.119781 188.5
[M+CH3COO]- 353.135431 199.5
[M+Na-2H]- 315.096246 171.3
[M]+ 294.12103142 166.6
[M]- 294.12212858 166.6
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.