CID 5271712

[(2r,3s,4r,5r,6r)-5-acetamido-6-(2,3-dihydroxypropoxy)-3,4-dihydroxy-tetrahydropyran-2-yl] hydrogen sulfate

Structural Information

Molecular Formula
C10H19NO11S
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCC(CO)O)OS(=O)(=O)O)O)O
InChI
InChI=1S/C10H19NO11S/c1-4(13)11-6-7(15)8(16)10(22-23(17,18)19)21-9(6)20-3-5(14)2-12/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)(H,17,18,19)/t5?,6-,7-,8+,9-,10-/m1/s1
InChIKey
BWNFBFYRFAEMPX-MZLYOKELSA-N
Compound name
[(2R,3S,4R,5R,6R)-5-acetamido-6-(2,3-dihydroxypropoxy)-3,4-dihydroxyoxan-2-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.06787 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.07515 169.1
[M+Na]+ 384.05709 171.1
[M-H]- 360.06059 165.5
[M+NH4]+ 379.10169 176.2
[M+K]+ 400.03103 171.8
[M+H-H2O]+ 344.06513 163.0
[M+HCOO]- 406.06607 175.2
[M+CH3COO]- 420.08172 203.2
[M+Na-2H]- 382.04254 169.3
[M]+ 361.06732 171.3
[M]- 361.06842 171.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.