CID 155293415

Ns00073335

Structural Information

Molecular Formula
C9H21NO9S
SMILES
C1[C@H]([C@@H]([C@H](N1C[C@H]([C@@H](CO)OS(O)(O)O)O)CO)O)O
InChI
InChI=1S/C9H21NO9S/c11-3-5-9(15)7(14)2-10(5)1-6(13)8(4-12)19-20(16,17)18/h5-9,11-18H,1-4H2/t5-,6-,7-,8-,9-/m1/s1
InChIKey
YWOSRVQDYDWMAB-JGKVKWKGSA-N
Compound name
(2R,3R,4R)-1-[(2R,3R)-2,4-dihydroxy-3-(trihydroxy-lambda4-sulfanyl)oxybutyl]-2-(hydroxymethyl)pyrrolidine-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.0937 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.10098 165.7
[M+Na]+ 342.08292 167.4
[M-H]- 318.08642 156.5
[M+NH4]+ 337.12752 174.7
[M+K]+ 358.05686 165.6
[M+H-H2O]+ 302.09096 161.0
[M+HCOO]- 364.09190 167.5
[M+CH3COO]- 378.10755 186.7
[M+Na-2H]- 340.06837 162.1
[M]+ 319.09315 163.7
[M]- 319.09425 163.7
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.