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

1
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

patents stripe