CID 72361

Glucosamine 6-sulfate

Structural Information

Molecular Formula
C6H13NO8S
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)N)O)O)OS(=O)(=O)O
InChI
InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/t2-,3-,4-,5-,6-/m1/s1
InChIKey
MTDHILKWIRSIHB-QZABAPFNSA-N
Compound name
[(2R,3S,4R,5R,6R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

417
Patents

259.0362 Da
Monoisotopic Mass

-6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.04348 148.4
[M+Na]+ 282.02542 154.0
[M-H]- 258.02892 146.6
[M+NH4]+ 277.07002 160.7
[M+K]+ 297.99936 152.9
[M+H-H2O]+ 242.03346 143.2
[M+HCOO]- 304.03440 157.9
[M+CH3COO]- 318.05005 184.4
[M+Na-2H]- 280.01087 150.2
[M]+ 259.03565 147.6
[M]- 259.03675 147.6
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