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]+ 497.19771 218.1
[M+Na]+ 519.17965 216.8
[M-H]- 495.18315 213.4
[M+NH4]+ 514.22425 217.8
[M+K]+ 535.15359 215.5
[M+H-H2O]+ 479.18769 207.0
[M+HCOO]- 541.18863 220.1
[M+CH3COO]- 555.20428 241.9
[M+Na-2H]- 517.16510 245.2
[M]+ 496.18988 225.2
[M]- 496.19098 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.