CID 484695

[(2s,3r,4s,5s,6r)-2-[(2r,3r,4s,5r,6r)-6-(3-docosoxypropoxy)-4,5-disulfooxy-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)tetrahydropyran-4-yl] hydrogen sulfate

Structural Information

Molecular Formula
C37H72O33S7
SMILES
CCCCCCCCCCCCCCCCCCCCCCOCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C37H72O33S7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-59-24-22-25-60-36-34(69-76(53,54)55)32(67-74(47,48)49)30(28(63-36)26-61-71(38,39)40)65-37-35(70-77(56,57)58)33(68-75(50,51)52)31(66-73(44,45)46)29(64-37)27-62-72(41,42)43/h28-37H,2-27H2,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)/t28-,29-,30-,31+,32+,33+,34-,35-,36-,37+/m1/s1
InChIKey
NUTJIMQRDUHAQK-TTWMCDCBSA-N
Compound name
[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-(3-docosoxypropoxy)-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1268.2001 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1269.2074 245.1
[M+Na]+ 1291.1893 252.9
[M-H]- 1267.1928 248.6
[M+NH4]+ 1286.2339 249.0
[M+K]+ 1307.1633 241.4
[M+H-H2O]+ 1251.1974 244.7
[M+HCOO]- 1313.1983 250.7
[M+CH3COO]- 1327.2140 253.6
[M+Na-2H]- 1289.1748 266.6
[M]+ 1268.1996 255.3
[M]- 1268.2006 255.3
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.