CID 440235

N-acetylglucosamine 6-sulfate

Structural Information

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

2D Structure

compound 2d structure
5
Annotation Hits

21
References

657
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 157.6
[M+Na]+ 324.03597 162.0
[M-H]- 300.03947 155.9
[M+NH4]+ 319.08057 168.3
[M+K]+ 340.00991 161.7
[M+H-H2O]+ 284.04401 152.1
[M+HCOO]- 346.04495 166.5
[M+CH3COO]- 360.06060 192.9
[M+Na-2H]- 322.02142 159.0
[M]+ 301.04620 158.6
[M]- 301.04730 158.6
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