CID 24766

Chondroitin sulfate

Structural Information

Molecular Formula
C13H21NO15S
SMILES
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)OS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C13H21NO15S/c1-2(15)14-3-8(7(19)13(28-11(3)22)29-30(23,24)25)26-12-6(18)4(16)5(17)9(27-12)10(20)21/h3-9,11-13,16-19,22H,1H3,(H,14,15)(H,20,21)(H,23,24,25)/t3-,4+,5+,6-,7-,8-,9+,11-,12-,13-/m1/s1
InChIKey
KXKPYJOVDUMHGS-OSRGNVMNSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

8262
References

18908
Patents

463.0632 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.07048 200.2
[M+Na]+ 486.05242 201.0
[M-H]- 462.05592 195.1
[M+NH4]+ 481.09702 200.3
[M+K]+ 502.02636 198.3
[M+H-H2O]+ 446.06046 191.1
[M+HCOO]- 508.06140 202.9
[M+CH3COO]- 522.07705 224.8
[M+Na-2H]- 484.03787 223.0
[M]+ 463.06265 204.2
[M]- 463.06375 204.2
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.