CID 3067644

81786-39-2

Structural Information

Molecular Formula
C16H22N2O5
SMILES
CN(CCCC1=CC=CC=C1)[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3O[N+](=O)[O-]
InChI
InChI=1S/C16H22N2O5/c1-17(9-5-8-12-6-3-2-4-7-12)13-10-21-16-14(23-18(19)20)11-22-15(13)16/h2-4,6-7,13-16H,5,8-11H2,1H3/t13-,14-,15+,16+/m0/s1
InChIKey
DVFOCYCTKFHXFP-CAOSSQGBSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[methyl(3-phenylpropyl)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

322.15286 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.160136 176.1
[M+Na]+ 345.142078 178.5
[M-H]- 321.145584 185.2
[M+NH4]+ 340.186683 190.8
[M+K]+ 361.116018 175.5
[M+H-H2O]+ 305.150120 174.0
[M+HCOO]- 367.151061 197.6
[M+CH3COO]- 381.166711 205.5
[M+Na-2H]- 343.127526 180.0
[M]+ 322.15231142 177.0
[M]- 322.15340858 177.0
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.