CID 16683013

Stibogluconate

Structural Information

Molecular Formula
C12H20O17Sb2
SMILES
C([C@H]([C@@H]1[C@@H]([C@@H](O[Sb](=O)(O1)O[Sb]2(=O)O[C@@H]([C@@H]([C@@H](O2)C(=O)O)O)[C@@H](CO)O)C(=O)O)O)O)O
InChI
InChI=1S/2C6H10O7.3O.2Sb/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;/h2*2-5,7-8,10H,1H2,(H,12,13);;;;;/q2*-2;;;;2*+2/t2*2-,3-,4+,5-;;;;;/m11...../s1
InChIKey
PFOYFBYIHCVQGB-XCCFGPONSA-N
Compound name
(4R,5S,6R)-2-[[(4R,5S,6R)-4-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-oxo-1,3,2lambda5-dioxastibinan-2-yl]oxy]-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-oxo-1,3,2lambda5-dioxastibinane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

950
References

350
Patents

677.8777 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.88498 205.4
[M+Na]+ 700.86692 204.5
[M+NH4]+ 695.91152 204.6
[M+K]+ 716.84086 209.5
[M-H]- 676.87042 197.0
[M+Na-2H]- 698.85237 224.6
[M]+ 677.87715 202.3
[M]- 677.87825 202.3
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

patents stripe