CID 493588

Chembl308201

Structural Information

Molecular Formula
C11H17NO9
SMILES
CC(=O)NC1=C(C[C@](O[C@H]1[C@H]([C@@H](CO)O)O)(C(=O)O)O)O
InChI
InChI=1S/C11H17NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h6,8-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t6-,8+,9-,11+/m1/s1
InChIKey
BWHBHEZPFOLODC-YNCDLQQUSA-N
Compound name
(2R,6S)-3-acetamido-4,6-dihydroxy-2-[(1S,2R)-1,2,3-trihydroxypropyl]-2,5-dihydropyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.09033 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.09761 164.3
[M+Na]+ 330.07955 167.5
[M-H]- 306.08305 160.3
[M+NH4]+ 325.12415 174.7
[M+K]+ 346.05349 168.6
[M+H-H2O]+ 290.08759 159.7
[M+HCOO]- 352.08853 174.3
[M+CH3COO]- 366.10418 195.4
[M+Na-2H]- 328.06500 163.2
[M]+ 307.08978 161.7
[M]- 307.09088 161.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.