CID 75092867

4-o-alpha-d-galactopyranosylcalystegine b2

Structural Information

Molecular Formula

C₁₃H₂₃NO₉

SMILES

C1CC2(C(C(C(C1N2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O

InChI

InChI=1S/C13H23NO9/c15-3-5-6(16)7(17)8(18)12(22-5)23-10-4-1-2-13(21,14-4)11(20)9(10)19/h4-12,14-21H,1-3H2

InChIKey

IWKGAFMTKIYREN-UHFFFAOYSA-N

Compound name

4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-azabicyclo[3.2.1]octane-1,2,3-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 337.13727 Da
Monoisotopic Mass: -4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	338.144546	173.8
[M+Na]+	360.126488	177.8
[M-H]-	336.129994	168.4
[M+NH4]+	355.171093	184.8
[M+K]+	376.100428	175.7
[M+H-H2O]+	320.134530	170.2
[M+HCOO]-	382.135471	175.4
[M+CH3COO]-	396.151121	195.9
[M+Na-2H]-	358.111936	172.9
[M]+	337.13672142	168.0
[M]-	337.13781858	168.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.