CID 54445

Castanospermine

Structural Information

Molecular Formula
C8H15NO4
SMILES
C1CN2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)O
InChI
InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1
InChIKey
JDVVGAQPNNXQDW-TVNFTVLESA-N
Compound name
(1S,6S,7R,8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,7,8-tetrol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

433
References

15475
Patents

189.10011 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.107386 140.6
[M+Na]+ 212.089328 147.4
[M-H]- 188.092834 138.4
[M+NH4]+ 207.133933 159.5
[M+K]+ 228.063268 144.4
[M+H-H2O]+ 172.097370 136.2
[M+HCOO]- 234.098311 153.6
[M+CH3COO]- 248.113961 173.2
[M+Na-2H]- 210.074776 141.7
[M]+ 189.09956142 134.5
[M]- 189.10065858 134.5
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