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

literature stripe

Patent stripe

patents stripe