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]+ 295.12886 166.3
[M+Na]+ 317.11080 169.6
[M-H]- 293.11430 175.8
[M+NH4]+ 312.15540 182.2
[M+K]+ 333.08474 167.1
[M+H-H2O]+ 277.11884 164.6
[M+HCOO]- 339.11978 188.5
[M+CH3COO]- 353.13543 199.5
[M+Na-2H]- 315.09625 171.3
[M]+ 294.12103 166.6
[M]- 294.12213 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.