CID 5287673

Allosamizoline

Structural Information

Molecular Formula
C9H16N2O4
SMILES
CN(C)C1=N[C@@H]2[C@H]([C@@H]([C@H]([C@@H]2O1)CO)O)O
InChI
InChI=1S/C9H16N2O4/c1-11(2)9-10-5-7(14)6(13)4(3-12)8(5)15-9/h4-8,12-14H,3H2,1-2H3/t4-,5-,6-,7-,8+/m1/s1
InChIKey
MKJAYSJDHSEFRI-PVFLNQBWSA-N
Compound name
(3aR,4R,5R,6R,6aS)-2-(dimethylamino)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole-4,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

216.11101 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.11829 146.8
[M+Na]+ 239.10023 154.6
[M-H]- 215.10373 148.7
[M+NH4]+ 234.14483 166.3
[M+K]+ 255.07417 154.4
[M+H-H2O]+ 199.10827 142.3
[M+HCOO]- 261.10921 165.3
[M+CH3COO]- 275.12486 185.9
[M+Na-2H]- 237.08568 148.1
[M]+ 216.11046 147.4
[M]- 216.11156 147.4
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

patents stripe