CID 12110705

Calystegine a5

Structural Information

Molecular Formula

C₇H₁₃NO₃

SMILES

C1C[C@]2(C[C@@H]([C@H]([C@@H]1N2)O)O)O

InChI

InChI=1S/C7H13NO3/c9-5-3-7(11)2-1-4(8-7)6(5)10/h4-6,8-11H,1-3H2/t4-,5+,6+,7-/m1/s1

InChIKey

AXSWEYXUHSNDLV-JRTVQGFMSA-N

Compound name

(1R,3S,4S,5R)-8-azabicyclo[3.2.1]octane-1,3,4-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 42
Patents: 159.08954 Da
Monoisotopic Mass: -1.5
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]+	160.096816	134.1
[M+Na]+	182.078758	141.1
[M-H]-	158.082264	130.3
[M+NH4]+	177.123363	156.5
[M+K]+	198.052698	137.7
[M+H-H2O]+	142.086800	130.6
[M+HCOO]-	204.087741	147.1
[M+CH3COO]-	218.103391	166.1
[M+Na-2H]-	180.064206	139.1
[M]+	159.08899142	127.7
[M]-	159.09008858	127.7

Literature stripe

literature stripe

Patent stripe

patents stripe