CID 480263

Chembl81159

Structural Information

Molecular Formula
C9H14N2O4
SMILES
CC(=O)N[C@@H]1[C@H](CC(=C[C@H]1O)C(=O)O)N
InChI
InChI=1S/C9H14N2O4/c1-4(12)11-8-6(10)2-5(9(14)15)3-7(8)13/h3,6-8,13H,2,10H2,1H3,(H,11,12)(H,14,15)/t6-,7+,8+/m0/s1
InChIKey
TTYVWILEGNYIQI-XLPZGREQSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

24
Patents

214.09535 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.10263 145.9
[M+Na]+ 237.08457 151.2
[M-H]- 213.08807 146.4
[M+NH4]+ 232.12917 162.3
[M+K]+ 253.05851 149.7
[M+H-H2O]+ 197.09261 140.1
[M+HCOO]- 259.09355 165.0
[M+CH3COO]- 273.10920 188.3
[M+Na-2H]- 235.07002 146.0
[M]+ 214.09480 140.7
[M]- 214.09590 140.7
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