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]+ 178.07100 137.7
[M+Na]+ 200.05294 141.7
[M-H]- 176.05644 132.3
[M+NH4]+ 195.09754 154.0
[M+K]+ 216.02688 141.1
[M+H-H2O]+ 160.06098 132.8
[M+HCOO]- 222.06192 153.9
[M+CH3COO]- 236.07757 174.4
[M+Na-2H]- 198.03839 137.6
[M]+ 177.06317 133.6
[M]- 177.06427 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.