CID 3067607

81785-28-6

Structural Information

Molecular Formula
C16H19N3O7
SMILES
C1[C@@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])NCC(COC3=CC=CC=C3C#N)O
InChI
InChI=1S/C16H19N3O7/c17-5-10-3-1-2-4-13(10)23-7-11(20)6-18-12-8-24-16-14(26-19(21)22)9-25-15(12)16/h1-4,11-12,14-16,18,20H,6-9H2/t11?,12-,14-,15+,16+/m0/s1
InChIKey
HCBLBQRFWSKZBV-IYWHZQBBSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[[3-(2-cyanophenoxy)-2-hydroxypropyl]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

365.1223 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.12958 183.3
[M+Na]+ 388.11152 190.1
[M+NH4]+ 383.15612 184.9
[M+K]+ 404.08546 189.5
[M-H]- 364.11502 180.0
[M+Na-2H]- 386.09697 180.7
[M]+ 365.12175 182.0
[M]- 365.12285 182.0
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.