CID 457707

(3r,4s,5r,6s,7r)-3,5,6,7,8-pentahydroxy-4-[(2-hydroxyacetyl)amino]-2-oxo-octanoic acid

Structural Information

Molecular Formula
C10H17NO10
SMILES
C([C@H]([C@H]([C@@H]([C@@H]([C@H](C(=O)C(=O)O)O)NC(=O)CO)O)O)O)O
InChI
InChI=1S/C10H17NO10/c12-1-3(14)6(16)7(17)5(11-4(15)2-13)8(18)9(19)10(20)21/h3,5-8,12-14,16-18H,1-2H2,(H,11,15)(H,20,21)/t3-,5+,6-,7-,8-/m1/s1
InChIKey
YIICUBSXBNCXHW-BOSCHMPASA-N
Compound name
(3R,4S,5R,6S,7R)-3,5,6,7,8-pentahydroxy-4-[(2-hydroxyacetyl)amino]-2-oxooctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

311.08524 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.09252 164.2
[M+Na]+ 334.07446 163.8
[M-H]- 310.07796 154.1
[M+NH4]+ 329.11906 174.4
[M+K]+ 350.04840 165.8
[M+H-H2O]+ 294.08250 158.2
[M+HCOO]- 356.08344 164.0
[M+CH3COO]- 370.09909 195.6
[M+Na-2H]- 332.05991 156.7
[M]+ 311.08469 160.0
[M]- 311.08579 160.0
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

patents stripe