CID 449401

Chebi:229228

Structural Information

Molecular Formula
C11H17NO8
SMILES
CC(=O)N[C@@H]1[C@H](C[C@@]2(O[C@H]1[C@H](O2)[C@@H](CO)O)C(=O)O)O
InChI
InChI=1S/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/t5-,6+,7+,8+,9+,11+/m0/s1
InChIKey
NCMJSVDTRDLWJE-YRMXFSIDSA-N
Compound name
(1R,2R,3S,5S,7R)-2-acetamido-7-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

38
Patents

291.09543 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.10271 161.7
[M+Na]+ 314.08465 164.9
[M+NH4]+ 309.12925 166.0
[M+K]+ 330.05859 166.6
[M-H]- 290.08815 159.1
[M+Na-2H]- 312.07010 157.4
[M]+ 291.09488 160.6
[M]- 291.09598 160.6
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