CID 90659274

Chebi:167476

Structural Information

Molecular Formula
C19H32N2O13
SMILES
C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)NC(=O)C
InChI
InChI=1S/C19H32N2O13/c1-6(17(28)29)31-16-12(21-8(3)25)19(33-9(4-22)13(16)26)34-15-10(5-23)32-18(30)11(14(15)27)20-7(2)24/h6,9-16,18-19,22-23,26-27,30H,4-5H2,1-3H3,(H,20,24)(H,21,25)(H,28,29)/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18?,19+/m1/s1
InChIKey
SJKBAJLKHOPUHW-NNRGKNABSA-N
Compound name
(2R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.19043 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.197706 218.1
[M+Na]+ 519.179648 216.8
[M-H]- 495.183154 213.4
[M+NH4]+ 514.224253 217.8
[M+K]+ 535.153588 215.5
[M+H-H2O]+ 479.187690 207.0
[M+HCOO]- 541.188631 220.1
[M+CH3COO]- 555.204281 241.9
[M+Na-2H]- 517.165096 245.2
[M]+ 496.18988142 225.2
[M]- 496.19097858 225.2
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.