CID 22842041

2-acetamidoglucal

Structural Information

Molecular Formula
C8H13NO5
SMILES
CC(=O)NC1=CO[C@@H]([C@H]([C@@H]1O)O)CO
InChI
InChI=1S/C8H13NO5/c1-4(11)9-5-3-14-6(2-10)8(13)7(5)12/h3,6-8,10,12-13H,2H2,1H3,(H,9,11)/t6-,7-,8-/m1/s1
InChIKey
LKFJQOCOGNNTCY-BWZBUEFSSA-N
Compound name
N-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

26
Patents

203.07938 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.086656 142.5
[M+Na]+ 226.068598 148.7
[M-H]- 202.072104 143.0
[M+NH4]+ 221.113203 158.1
[M+K]+ 242.042538 148.2
[M+H-H2O]+ 186.076640 137.0
[M+HCOO]- 248.077581 160.2
[M+CH3COO]- 262.093231 180.3
[M+Na-2H]- 224.054046 145.7
[M]+ 203.07883142 140.4
[M]- 203.07992858 140.4
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