CID 193456

N-acetylgalactosamine 6-sulfate

Structural Information

Molecular Formula
C8H15NO9S
SMILES
CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](COS(=O)(=O)O)O)O)O
InChI
InChI=1S/C8H15NO9S/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H,15,16,17)/t5-,6+,7+,8-/m0/s1
InChIKey
NHZWETQZLORZIR-OSMVPFSASA-N
Compound name
[(2R,3R,4R,5R)-5-acetamido-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

42
References

662
Patents

301.04675 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.05403 159.2
[M+Na]+ 324.03597 161.0
[M-H]- 300.03947 152.9
[M+NH4]+ 319.08057 170.0
[M+K]+ 340.00991 161.2
[M+H-H2O]+ 284.04401 153.4
[M+HCOO]- 346.04495 167.7
[M+CH3COO]- 360.06060 192.8
[M+Na-2H]- 322.02142 157.3
[M]+ 301.04620 161.0
[M]- 301.04730 161.0
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