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]+ 323.16014 176.1
[M+Na]+ 345.14208 178.5
[M-H]- 321.14558 185.2
[M+NH4]+ 340.18668 190.8
[M+K]+ 361.11602 175.5
[M+H-H2O]+ 305.15012 174.0
[M+HCOO]- 367.15106 197.6
[M+CH3COO]- 381.16671 205.5
[M+Na-2H]- 343.12753 180.0
[M]+ 322.15231 177.0
[M]- 322.15341 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.