CID 22833549

N-acetylgalactosamine 4,6-disulfate

Structural Information

Molecular Formula
C8H15NO12S2
SMILES
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)COS(=O)(=O)O)OS(=O)(=O)O)O
InChI
InChI=1S/C8H15NO12S2/c1-3(10)9-5-6(11)7(21-23(16,17)18)4(20-8(5)12)2-19-22(13,14)15/h4-8,11-12H,2H2,1H3,(H,9,10)(H,13,14,15)(H,16,17,18)/t4-,5-,6-,7+,8?/m1/s1
InChIKey
KWDXXNWKTRGMDM-IYWGXSQHSA-N
Compound name
[(2R,3R,4R,5R)-5-acetamido-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

40
Patents

381.00357 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.01085 169.0
[M+Na]+ 403.99279 171.2
[M-H]- 379.99629 165.9
[M+NH4]+ 399.03739 175.4
[M+K]+ 419.96673 170.5
[M+H-H2O]+ 364.00083 163.2
[M+HCOO]- 426.00177 171.8
[M+CH3COO]- 440.01742 204.4
[M+Na-2H]- 401.97824 173.2
[M]+ 381.00302 172.6
[M]- 381.00412 172.6
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