CID 5288564

5-hydroxymethyl-chonduritol

Structural Information

Molecular Formula

C₇H₁₂O₅

SMILES

C1=C([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)CO

InChI

InChI=1S/C7H12O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,4-12H,2H2/t4-,5+,6-,7-/m0/s1

InChIKey

PJPGMULJEYSZBS-VZFHVOOUSA-N

Compound name

(1S,2S,3S,4R)-5-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 49
References: 230
Patents: 176.06847 Da
Monoisotopic Mass: -2.9
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]+	177.07575	135.1
[M+Na]+	199.05769	142.5
[M-H]-	175.06119	132.5
[M+NH4]+	194.10229	152.4
[M+K]+	215.03163	139.8
[M+H-H2O]+	159.06573	131.0
[M+HCOO]-	221.06667	150.7
[M+CH3COO]-	235.08232	169.2
[M+Na-2H]-	197.04314	137.1
[M]+	176.06792	130.9
[M]-	176.06902	130.9

Literature stripe

literature stripe

Patent stripe

patents stripe