CID 75052012

N-(1-deoxy-b-d-fructopyranosyl) (r)c(s)s-alliin

Structural Information

Molecular Formula

C₁₂H₂₁NO₈S

SMILES

C=CCS(=O)CC(C(=O)O)NCC1(C(C(C(CO1)O)O)O)O

InChI

InChI=1S/C12H21NO8S/c1-2-3-22(20)5-7(11(17)18)13-6-12(19)10(16)9(15)8(14)4-21-12/h2,7-10,13-16,19H,1,3-6H2,(H,17,18)

InChIKey

HXMZQSGMNGTGGB-UHFFFAOYSA-N

Compound name

3-prop-2-enylsulfinyl-2-[(2,3,4,5-tetrahydroxyoxan-2-yl)methylamino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 339.0988 Da
Monoisotopic Mass: -5.4
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]+	340.106076	171.5
[M+Na]+	362.088018	173.2
[M-H]-	338.091524	167.4
[M+NH4]+	357.132623	181.5
[M+K]+	378.061958	171.7
[M+H-H2O]+	322.096060	166.8
[M+HCOO]-	384.097001	176.8
[M+CH3COO]-	398.112651	200.6
[M+Na-2H]-	360.073466	169.5
[M]+	339.09825142	170.2
[M]-	339.09934858	170.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.