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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.10608 171.5
[M+Na]+ 362.08802 173.2
[M-H]- 338.09152 167.4
[M+NH4]+ 357.13262 181.5
[M+K]+ 378.06196 171.7
[M+H-H2O]+ 322.09606 166.8
[M+HCOO]- 384.09700 176.8
[M+CH3COO]- 398.11265 200.6
[M+Na-2H]- 360.07347 169.5
[M]+ 339.09825 170.2
[M]- 339.09935 170.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.