CID 125391

7-deoxycastanospermine

Structural Information

Molecular Formula
C8H15NO3
SMILES
C1CN2C[C@H](C[C@@H]([C@H]2[C@H]1O)O)O
InChI
InChI=1S/C8H15NO3/c10-5-3-7(12)8-6(11)1-2-9(8)4-5/h5-8,10-12H,1-4H2/t5-,6-,7-,8+/m0/s1
InChIKey
CTNHKDHQKRJTIU-DKXJUACHSA-N
Compound name
(1S,6S,8S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-1,6,8-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

173.1052 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.11248 137.6
[M+Na]+ 196.09442 144.0
[M-H]- 172.09792 136.4
[M+NH4]+ 191.13902 157.6
[M+K]+ 212.06836 141.3
[M+H-H2O]+ 156.10246 132.8
[M+HCOO]- 218.10340 152.0
[M+CH3COO]- 232.11905 171.9
[M+Na-2H]- 194.07987 139.6
[M]+ 173.10465 131.4
[M]- 173.10575 131.4
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.