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	137.7
[M+Na]+	214.06860	143.8
[M+NH4]+	209.11320	144.6
[M+K]+	230.04254	142.6
[M-H]-	190.07210	133.3
[M+Na-2H]-	212.05405	136.3
[M]+	191.07883	136.8
[M]-	191.07993	136.8

Literature stripe

literature stripe

Patent stripe

patents stripe