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]+ 174.112476 137.6
[M+Na]+ 196.094418 144.0
[M-H]- 172.097924 136.4
[M+NH4]+ 191.139023 157.6
[M+K]+ 212.068358 141.3
[M+H-H2O]+ 156.102460 132.8
[M+HCOO]- 218.103401 152.0
[M+CH3COO]- 232.119051 171.9
[M+Na-2H]- 194.079866 139.6
[M]+ 173.10465142 131.4
[M]- 173.10574858 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.