CID 154700016

Ns00117730

Structural Information

Molecular Formula
C20H22N2O8
SMILES
CC1=CC(=CN=C1N(C(=O)C)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3=CC=CC=C3
InChI
InChI=1S/C20H22N2O8/c1-10-8-13(12-6-4-3-5-7-12)9-21-18(10)22(11(2)23)30-20-16(26)14(24)15(25)17(29-20)19(27)28/h3-9,14-17,20,24-26H,1-2H3,(H,27,28)/t14-,15-,16+,17-,20?/m0/s1
InChIKey
VGBLERPZXYBDLR-YEBSBHECSA-N
Compound name
(2S,3S,4S,5R)-6-[acetyl-(3-methyl-5-phenylpyridin-2-yl)amino]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.1376 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.14488 195.8
[M+Na]+ 441.12682 205.0
[M+NH4]+ 436.17142 198.2
[M+K]+ 457.10076 204.0
[M-H]- 417.13032 198.4
[M+Na-2H]- 439.11227 198.2
[M]+ 418.13705 197.3
[M]- 418.13815 197.3
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.