CID 5780

D-sorbitol

Structural Information

Molecular Formula

C₆H₁₄O₆

SMILES

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

InChI

InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1

InChIKey

FBPFZTCFMRRESA-JGWLITMVSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 62459
References: 346541
Patents: 182.07904 Da
Monoisotopic Mass: -3.1
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]+	183.086316	140.3
[M+Na]+	205.068258	143.6
[M-H]-	181.071764	132.0
[M+NH4]+	200.112863	155.4
[M+K]+	221.042198	143.1
[M+H-H2O]+	165.076300	135.9
[M+HCOO]-	227.077241	152.3
[M+CH3COO]-	241.092891	168.7
[M+Na-2H]-	203.053706	138.9
[M]+	182.07849142	136.2
[M]-	182.07958858	136.2

Literature stripe

literature stripe

Patent stripe

patents stripe