CID 176077

Migalastat

Structural Information

Molecular Formula

C₆H₁₃NO₄

SMILES

C1[C@@H]([C@H]([C@H]([C@H](N1)CO)O)O)O

InChI

InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5+,6-/m1/s1

InChIKey

LXBIFEVIBLOUGU-DPYQTVNSSA-N

Compound name

(2R,3S,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 44466
References: 9219
Patents: 163.08446 Da
Monoisotopic Mass: -2.3
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]+	164.091736	135.5
[M+Na]+	186.073678	141.5
[M-H]-	162.077184	130.9
[M+NH4]+	181.118283	151.6
[M+K]+	202.047618	138.5
[M+H-H2O]+	146.081720	130.6
[M+HCOO]-	208.082661	148.5
[M+CH3COO]-	222.098311	165.7
[M+Na-2H]-	184.059126	137.5
[M]+	163.08391142	128.1
[M]-	163.08500858	128.1

Literature stripe

literature stripe

Patent stripe

patents stripe