CID 447607

Afegostat

Structural Information

Molecular Formula

C₆H₁₃NO₃

SMILES

C1[C@@H]([C@H]([C@@H](CN1)O)O)CO

InChI

InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1

InChIKey

QPYJXFZUIJOGNX-HSUXUTPPSA-N

Compound name

(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 100
References: 1017
Patents: 147.08954 Da
Monoisotopic Mass: -1.5
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]+	148.09682	130.6
[M+Na]+	170.07876	139.3
[M+NH4]+	165.12336	137.1
[M+K]+	186.05270	135.9
[M-H]-	146.08226	129.1
[M+Na-2H]-	168.06421	132.6
[M]+	147.08899	130.9
[M]-	147.09009	130.9

Literature stripe

literature stripe

Patent stripe

patents stripe