CID 444456

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

Structural Information

Molecular Formula
C9H16N2O8
SMILES
COC(=O)N[C@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)N
InChI
InChI=1S/C9H16N2O8/c1-18-8(17)11-9(7(10)16)6(15)5(14)4(13)3(2-12)19-9/h3-6,12-15H,2H2,1H3,(H2,10,16)(H,11,17)/t3-,4-,5+,6-,9+/m1/s1
InChIKey
ZQTAMPRAONLFQI-FMTWGGRWSA-N
Compound name
methyl N-[(2S,3R,4S,5S,6R)-2-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

280.09067 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.09795 157.3
[M+Na]+ 303.07989 162.1
[M-H]- 279.08339 155.7
[M+NH4]+ 298.12449 170.2
[M+K]+ 319.05383 163.0
[M+H-H2O]+ 263.08793 152.4
[M+HCOO]- 325.08887 171.6
[M+CH3COO]- 339.10452 195.2
[M+Na-2H]- 301.06534 158.2
[M]+ 280.09012 154.5
[M]- 280.09122 154.5
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.