CID 445723

1-deoxy-1-acetylamino-beta-d-gluco-2-heptulopyranosonamide

Structural Information

Molecular Formula
C9H16N2O7
SMILES
CC(=O)N[C@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)N
InChI
InChI=1S/C9H16N2O7/c1-3(13)11-9(8(10)17)7(16)6(15)5(14)4(2-12)18-9/h4-7,12,14-16H,2H2,1H3,(H2,10,17)(H,11,13)/t4-,5-,6+,7-,9+/m1/s1
InChIKey
BUPVODXECQDZQR-YCOWOFQRSA-N
Compound name
(2S,3R,4S,5S,6R)-2-acetamido-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

264.09576 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.10304 155.5
[M+Na]+ 287.08498 160.4
[M-H]- 263.08848 154.0
[M+NH4]+ 282.12958 169.1
[M+K]+ 303.05892 160.7
[M+H-H2O]+ 247.09302 150.9
[M+HCOO]- 309.09396 169.6
[M+CH3COO]- 323.10961 193.3
[M+Na-2H]- 285.07043 156.1
[M]+ 264.09521 151.3
[M]- 264.09631 151.3
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

No patent data available for this compound.