CID 53477707

Chondroitin

Structural Information

Molecular Formula
C14H21NO11
SMILES
CC(=O)N[C@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)OC2[C@@H]([C@@H](C=C(O2)C(=O)O)O)O
InChI
InChI=1S/C14H21NO11/c1-4(17)15-8-11(10(20)7(3-16)24-13(8)23)26-14-9(19)5(18)2-6(25-14)12(21)22/h2,5,7-11,13-14,16,18-20,23H,3H2,1H3,(H,15,17)(H,21,22)/t5-,7-,8+,9-,10+,11-,13-,14?/m1/s1
InChIKey
DLGJWSVWTWEWBJ-HGGSSLSASA-N
Compound name
(3R,4R)-2-[(2R,3S,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

3266
References

33189
Patents

379.11145 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.11873 182.5
[M+Na]+ 402.10067 186.3
[M+NH4]+ 397.14527 182.5
[M+K]+ 418.07461 189.5
[M-H]- 378.10417 181.1
[M+Na-2H]- 400.08612 177.5
[M]+ 379.11090 181.5
[M]- 379.11200 181.5
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

patents stripe