CID 70678539

Heparan sulfate alpha-d-glucosaminide

Structural Information

Molecular Formula
C18H32N2O24S3
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)N)O)O)O
InChI
InChI=1S/C18H32N2O24S3/c19-5-8(23)7(22)3(1-21)40-17(5)42-12-10(25)13(44-47(35,36)37)18(43-14(12)15(26)27)41-11-4(2-38-46(32,33)34)39-16(28)6(9(11)24)20-45(29,30)31/h3-14,16-18,20-25,28H,1-2,19H2,(H,26,27)(H,29,30,31)(H,32,33,34)(H,35,36,37)/t3-,4-,5-,6-,7-,8-,9-,10+,11-,12+,13-,14-,16+,17-,18-/m1/s1
InChIKey
JAXHHZAWQAGVNS-BCMGMHEASA-N
Compound name
(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

756.0507 Da
Monoisotopic Mass

-10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.05798 238.0
[M+Na]+ 779.03992 240.3
[M-H]- 755.04342 236.3
[M+NH4]+ 774.08452 239.6
[M+K]+ 795.01386 237.9
[M+H-H2O]+ 739.04796 234.8
[M+HCOO]- 801.04890 241.3
[M+CH3COO]- 815.06455 245.0
[M+Na-2H]- 777.02537 263.2
[M]+ 756.05015 244.7
[M]- 756.05125 244.7
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

No patent data available for this compound.