CID 445248

D-gluconhydroximo-1,5-lactam

Structural Information

Molecular Formula
C6H12N2O5
SMILES
C([C@@H]1[C@H]([C@@H]([C@H](C(=N1)NO)O)O)O)O
InChI
InChI=1S/C6H12N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,9-13H,1H2,(H,7,8)/t2-,3-,4+,5-/m1/s1
InChIKey
VBXHGXTYZGYTQG-SQOUGZDYSA-N
Compound name
(2R,3R,4S,5S)-6-(hydroxyamino)-2-(hydroxymethyl)-2,3,4,5-tetrahydropyridine-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

45
Patents

192.07462 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.08190 139.3
[M+Na]+ 215.06384 146.3
[M-H]- 191.06734 135.5
[M+NH4]+ 210.10844 154.3
[M+K]+ 231.03778 143.7
[M+H-H2O]+ 175.07188 133.9
[M+HCOO]- 237.07282 155.0
[M+CH3COO]- 251.08847 173.8
[M+Na-2H]- 213.04929 142.1
[M]+ 192.07407 134.4
[M]- 192.07517 134.4
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