CID 3851514

Calystegine c1

Structural Information

Molecular Formula

C₇H₁₃NO₅

SMILES

C1C(C2C(C(C(C1(N2)O)O)O)O)O

InChI

InChI=1S/C7H13NO5/c9-2-1-7(13)6(12)5(11)4(10)3(2)8-7/h2-6,8-13H,1H2

InChIKey

GGOJRYWHKVYFQK-UHFFFAOYSA-N

Compound name

8-azabicyclo[3.2.1]octane-1,2,3,4,6-pentol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 28
Patents: 191.07938 Da
Monoisotopic Mass: -3.4
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]+	192.08666	140.1
[M+Na]+	214.06860	147.7
[M-H]-	190.07210	134.1
[M+NH4]+	209.11320	160.0
[M+K]+	230.04254	143.9
[M+H-H2O]+	174.07664	137.5
[M+HCOO]-	236.07758	150.2
[M+CH3COO]-	250.09323	169.1
[M+Na-2H]-	212.05405	143.3
[M]+	191.07883	134.0
[M]-	191.07993	134.0

Literature stripe

literature stripe

Patent stripe

patents stripe