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

160
Patents

218.09027 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.097546 146.9
[M+Na]+ 241.079488 151.6
[M-H]- 217.082994 143.6
[M+NH4]+ 236.124093 160.9
[M+K]+ 257.053428 149.6
[M+H-H2O]+ 201.087530 141.2
[M+HCOO]- 263.088471 160.5
[M+CH3COO]- 277.104121 181.5
[M+Na-2H]- 239.064936 146.6
[M]+ 218.08972142 140.1
[M]- 218.09081858 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

literature stripe

Patent stripe

patents stripe