CID 73155737

[(2r,3r,4r,5r,6s)-4,5-dihydroxy-6-[[(1r,3r,4r,5s,8s)-3-[(2r,3s,4r,5r,6s)-5-hydroxy-2-(hydroxymethyl)-6-[[(1r,3s,4r,5s,8s)-3-hydroxy-4-sulfonatooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3-sulfonatooxyoxan-4-yl]oxy-4-sulfonatooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] sulfate

Structural Information

Molecular Formula
C24H38O31S4
SMILES
C1C2C(C(O1)C(C(O2)O)OS(=O)(=O)O)OC3C(C(C(C(O3)CO)OS(=O)(=O)O)OC4C(C5C(C(O4)CO5)OC6C(C(C(C(O6)CO)OS(=O)(=O)O)O)O)OS(=O)(=O)O)O
InChI
InChI=1S/C24H38O31S4/c25-1-5-12(52-56(31,32)33)9(27)10(28)22(46-5)49-14-8-4-44-18(14)20(55-59(40,41)42)24(48-8)51-16-11(29)23(47-6(2-26)15(16)53-57(34,35)36)50-13-7-3-43-17(13)19(21(30)45-7)54-58(37,38)39/h5-30H,1-4H2,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)
InChIKey
QIDSWKFAPCTSKL-UHFFFAOYSA-N
Compound name
[4,5-dihydroxy-6-[[3-[5-hydroxy-2-(hydroxymethyl)-6-[(3-hydroxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl)oxy]-3-sulfooxyoxan-4-yl]oxy-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

17
Patents

950.028 Da
Monoisotopic Mass

-9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.03528 267.7
[M+Na]+ 973.01722 272.0
[M+NH4]+ 968.06182 269.4
[M+K]+ 988.99116 276.3
[M-H]- 949.02072 263.8
[M+Na-2H]- 971.00267 290.2
[M]+ 950.02745 268.0
[M]- 950.02855 268.0
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.