CID 3032806

Dermatan sulfate

Structural Information

Molecular Formula
C14H23NO15S
SMILES
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)OS(=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/C14H23NO15S/c1-3(17)15-5-10(9(30-31(24,25)26)4(2-16)27-13(5)23)28-14-8(20)6(18)7(19)11(29-14)12(21)22/h4-11,13-14,16,18-20,23H,2H2,1H3,(H,15,17)(H,21,22)(H,24,25,26)/t4-,5-,6+,7+,8-,9+,10-,11-,13-,14-/m1/s1
InChIKey
AVJBPWGFOQAPRH-FWMKGIEWSA-N
Compound name
(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

2589
References

30423
Patents

477.07883 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.08611 199.6
[M+Na]+ 500.06805 201.1
[M+NH4]+ 495.11265 199.8
[M+K]+ 516.04199 203.2
[M-H]- 476.07155 192.0
[M+Na-2H]- 498.05350 219.6
[M]+ 477.07828 197.4
[M]- 477.07938 197.4
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