CID 3042898

Siastatin b

Structural Information

Molecular Formula
C8H14N2O5
SMILES
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](CN1)C(=O)O)O)O
InChI
InChI=1S/C8H14N2O5/c1-3(11)10-7-6(13)5(12)4(2-9-7)8(14)15/h4-7,9,12-13H,2H2,1H3,(H,10,11)(H,14,15)/t4-,5-,6-,7+/m0/s1
InChIKey
DQTKLICLJUKNCG-ZTYPAOSTSA-N
Compound name
(3S,4S,5R,6R)-6-acetamido-4,5-dihydroxypiperidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

159
Patents

218.09027 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.09755 146.9
[M+Na]+ 241.07949 151.6
[M-H]- 217.08299 143.6
[M+NH4]+ 236.12409 160.9
[M+K]+ 257.05343 149.6
[M+H-H2O]+ 201.08753 141.2
[M+HCOO]- 263.08847 160.5
[M+CH3COO]- 277.10412 181.5
[M+Na-2H]- 239.06494 146.6
[M]+ 218.08972 140.1
[M]- 218.09082 140.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.