CID 90658241

(4s,5r)-4,5,6-trihydroxy-2-iminohexanoate

Structural Information

Molecular Formula
C6H11NO5
SMILES
C([C@@H]([C@@H](CO)O)O)C(=N)C(=O)O
InChI
InChI=1S/C6H11NO5/c7-3(6(11)12)1-4(9)5(10)2-8/h4-5,7-10H,1-2H2,(H,11,12)/t4-,5+/m0/s1
InChIKey
LHJBIZHHMPOXFL-CRCLSJGQSA-N
Compound name
(4S,5R)-4,5,6-trihydroxy-2-iminohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

177.06372 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.070996 137.7
[M+Na]+ 200.052938 141.7
[M-H]- 176.056444 132.3
[M+NH4]+ 195.097543 154.0
[M+K]+ 216.026878 141.1
[M+H-H2O]+ 160.060980 132.8
[M+HCOO]- 222.061921 153.9
[M+CH3COO]- 236.077571 174.4
[M+Na-2H]- 198.038386 137.6
[M]+ 177.06317142 133.6
[M]- 177.06426858 133.6
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.