CID 25137912

Adth

Structural Information

Molecular Formula

C₇H₁₃NO₅

SMILES

CC(=O)[C@H]([C@@H](C[C@@H](C(=O)O)N)O)O

InChI

InChI=1S/C7H13NO5/c1-3(9)6(11)5(10)2-4(8)7(12)13/h4-6,10-11H,2,8H2,1H3,(H,12,13)/t4-,5+,6+/m0/s1

InChIKey

IFMHGOADXGYWMO-KVQBGUIXSA-N

Compound name

(2S,4R,5S)-2-amino-4,5-dihydroxy-6-oxoheptanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 26
Patents: 191.07938 Da
Monoisotopic Mass: -4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	192.08666	141.9
[M+Na]+	214.06860	145.9
[M+NH4]+	209.11320	145.1
[M+K]+	230.04254	146.9
[M-H]-	190.07210	136.5
[M+Na-2H]-	212.05405	139.6
[M]+	191.07883	140.0
[M]-	191.07993	140.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.