CID 3067611

81785-30-0

Structural Information

Molecular Formula
C16H19F3N2O7
SMILES
C1[C@@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])NCC(COC3=CC=CC(=C3)C(F)(F)F)O
InChI
InChI=1S/C16H19F3N2O7/c17-16(18,19)9-2-1-3-11(4-9)25-6-10(22)5-20-12-7-26-15-13(28-21(23)24)8-27-14(12)15/h1-4,10,12-15,20,22H,5-8H2/t10?,12-,13-,14+,15+/m0/s1
InChIKey
KJRQGHZLVYOXSB-RLQZQBMHSA-N
Compound name
[(3S,3aR,6S,6aS)-3-[[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]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

408.11444 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.12172 184.4
[M+Na]+ 431.10366 186.8
[M-H]- 407.10716 187.4
[M+NH4]+ 426.14826 194.3
[M+K]+ 447.07760 182.9
[M+H-H2O]+ 391.11170 181.0
[M+HCOO]- 453.11264 198.7
[M+CH3COO]- 467.12829 213.8
[M+Na-2H]- 429.08911 188.6
[M]+ 408.11389 181.3
[M]- 408.11499 181.3
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.