CID 8567

Meglumine

Structural Information

Molecular Formula

C₇H₁₇NO₅

SMILES

CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O

InChI

InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1

InChIKey

MBBZMMPHUWSWHV-BDVNFPICSA-N

Compound name

(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 4929
References: 78833
Patents: 195.11067 Da
Monoisotopic Mass: -2.8
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]+	196.117946	145.5
[M+Na]+	218.099888	148.0
[M-H]-	194.103394	138.4
[M+NH4]+	213.144493	160.4
[M+K]+	234.073828	147.6
[M+H-H2O]+	178.107930	140.3
[M+HCOO]-	240.108871	159.4
[M+CH3COO]-	254.124521	177.0
[M+Na-2H]-	216.085336	144.2
[M]+	195.11012142	141.2
[M]-	195.11121858	141.2

Literature stripe

literature stripe

Patent stripe

patents stripe