CID 446101

N-acetylgalactosamine 4-sulphate

Structural Information

Molecular Formula
C8H15NO9S
SMILES
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=O)(=O)O)O
InChI
InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7+,8-/m1/s1
InChIKey
WHCJUIFHMJFEFZ-UIAUGNHASA-N
Compound name
[(2R,3R,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

400
Patents

301.04675 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.05403 161.1
[M+Na]+ 324.03597 165.0
[M+NH4]+ 319.08057 162.9
[M+K]+ 340.00991 165.3
[M-H]- 300.03947 157.2
[M+Na-2H]- 322.02142 158.0
[M]+ 301.04620 160.1
[M]- 301.04730 160.1
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

patents stripe