CID 57131868

Schembl180309

Structural Information

Molecular Formula

C₇H₁₅NO₅

SMILES

CNC1C(C(C(C(C1O)O)O)O)O

InChI

InChI=1S/C7H15NO5/c1-8-2-3(9)5(11)7(13)6(12)4(2)10/h2-13H,1H3

InChIKey

DXGYSRZEOSLKBY-UHFFFAOYSA-N

Compound name

6-(methylamino)cyclohexane-1,2,3,4,5-pentol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 172
Patents: 193.09502 Da
Monoisotopic Mass: -3.5
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]+	194.102296	140.4
[M+Na]+	216.084238	146.7
[M-H]-	192.087744	137.7
[M+NH4]+	211.128843	156.8
[M+K]+	232.058178	144.4
[M+H-H2O]+	176.092280	136.0
[M+HCOO]-	238.093221	155.4
[M+CH3COO]-	252.108871	176.5
[M+Na-2H]-	214.069686	141.0
[M]+	193.09447142	134.4
[M]-	193.09556858	134.4

Literature stripe

literature stripe

Patent stripe

patents stripe