CID 452006

Acft

Structural Information

Molecular Formula
C8H15NO4
SMILES
C[C@H]1[C@H]([C@H]([C@@H](CN1C(=O)C)O)O)O
InChI
InChI=1S/C8H15NO4/c1-4-7(12)8(13)6(11)3-9(4)5(2)10/h4,6-8,11-13H,3H2,1-2H3/t4-,6+,7+,8-/m0/s1
InChIKey
GABNCVVJUQVULK-IHBLQFBFSA-N
Compound name
1-[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-methylpiperidin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

189.10011 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.10739 141.1
[M+Na]+ 212.08933 149.9
[M+NH4]+ 207.13393 146.7
[M+K]+ 228.06327 147.5
[M-H]- 188.09283 139.2
[M+Na-2H]- 210.07478 141.8
[M]+ 189.09956 141.3
[M]- 189.10066 141.3
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