CID 440197

(2s,4s,5r,6r)-5-acetamido-4-acetyloxy-2-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

Structural Information

Molecular Formula
C13H21NO10
SMILES
CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1C(C(CO)O)O)(C(=O)O)O)OC(=O)C
InChI
InChI=1S/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7?,8-,9+,10?,11+,13-/m0/s1
InChIKey
LVBIMVQYUKOENY-FODKYPIKSA-N
Compound name
(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

90
Patents

351.11655 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.12383 174.6
[M+Na]+ 374.10577 176.0
[M+NH4]+ 369.15037 175.5
[M+K]+ 390.07971 178.3
[M-H]- 350.10927 169.1
[M+Na-2H]- 372.09122 170.6
[M]+ 351.11600 172.2
[M]- 351.11710 172.2
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.