CID 21123192

Chembl3246466

Structural Information

Molecular Formula
C8H14BrNO6
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)NC(=O)CBr)O)O)O
InChI
InChI=1S/C8H14BrNO6/c9-1-4(12)10-5-7(14)6(13)3(2-11)16-8(5)15/h3,5-8,11,13-15H,1-2H2,(H,10,12)/t3-,5-,6-,7-,8-/m1/s1
InChIKey
WOSGOBKGQFRKCM-PNAXYBNRSA-N
Compound name
2-bromo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

299.00046 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.00774 157.0
[M+Na]+ 321.98968 164.7
[M-H]- 297.99318 158.1
[M+NH4]+ 317.03428 171.5
[M+K]+ 337.96362 154.4
[M+H-H2O]+ 281.99772 155.8
[M+HCOO]- 343.99866 169.3
[M+CH3COO]- 358.01431 192.3
[M+Na-2H]- 319.97513 158.9
[M]+ 298.99991 171.6
[M]- 299.00101 171.6
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