CID 75092783

N-methylcalystegine b2

Structural Information

Molecular Formula

C₈H₁₅NO₄

SMILES

CN1C2CCC1(C(C(C2O)O)O)O

InChI

InChI=1S/C8H15NO4/c1-9-4-2-3-8(9,13)7(12)6(11)5(4)10/h4-7,10-13H,2-3H2,1H3

InChIKey

GZDWTPRPLBRISA-UHFFFAOYSA-N

Compound name

8-methyl-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 189.10011 Da
Monoisotopic Mass: -2.0
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]+	190.107386	140.5
[M+Na]+	212.089328	148.6
[M-H]-	188.092834	137.2
[M+NH4]+	207.133933	162.2
[M+K]+	228.063268	145.7
[M+H-H2O]+	172.097370	137.4
[M+HCOO]-	234.098311	153.2
[M+CH3COO]-	248.113961	174.0
[M+Na-2H]-	210.074776	143.9
[M]+	189.09956142	136.8
[M]-	189.10065858	136.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe