CID 644307

26112-88-9

Structural Information

Molecular Formula
C17H22N2O11
SMILES
CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC2=CC=C(C=C2)[N+](=O)[O-])O
InChI
InChI=1S/C17H22N2O11/c1-8(21)18-13-11(22)6-17(16(25)26,30-15(13)14(24)12(23)7-20)29-10-4-2-9(3-5-10)19(27)28/h2-5,11-15,20,22-24H,6-7H2,1H3,(H,18,21)(H,25,26)/t11-,12+,13+,14+,15+,17+/m0/s1
InChIKey
OICUZSPXIJAAEA-WTUOYXTGSA-N
Compound name
(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-(4-nitrophenoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

430.12234 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.12962 189.4
[M+Na]+ 453.11156 193.4
[M+NH4]+ 448.15616 190.7
[M+K]+ 469.08550 196.9
[M-H]- 429.11506 188.3
[M+Na-2H]- 451.09701 188.4
[M]+ 430.12179 188.7
[M]- 430.12289 188.7
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