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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.14455 173.8
[M+Na]+ 360.12649 177.8
[M-H]- 336.12999 168.4
[M+NH4]+ 355.17109 184.8
[M+K]+ 376.10043 175.7
[M+H-H2O]+ 320.13453 170.2
[M+HCOO]- 382.13547 175.4
[M+CH3COO]- 396.15112 195.9
[M+Na-2H]- 358.11194 172.9
[M]+ 337.13672 168.0
[M]- 337.13782 168.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.