CID 11966246

[(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
C1[C@@H]2[C@@H]([C@H](O1)[C@H]([C@H](O2)O)OS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS(=O)(=O)O)O[C@@H]4[C@@H]([C@@H]5[C@H]([C@H](O4)CO5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](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)/t5-,6-,7-,8-,9-,10-,11-,12+,13+,14+,15+,16-,17+,18+,19-,20-,21+,22+,23+,24-/m1/s1
InChIKey
QIDSWKFAPCTSKL-RRQHLKGPSA-N
Compound name
[(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-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
6
Annotation Hits

0
References

31
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 255.0
[M+Na]+ 973.01722 258.1
[M-H]- 949.02072 255.7
[M+NH4]+ 968.06182 258.0
[M+K]+ 988.99116 262.7
[M+H-H2O]+ 933.02526 261.5
[M+HCOO]- 995.02620 259.3
[M+CH3COO]- 1009.0419 262.3
[M+Na-2H]- 971.00267 271.4
[M]+ 950.02745 261.1
[M]- 950.02855 261.1
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.