CID 54758595

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

Structural Information

Molecular Formula
C36H56O28
SMILES
C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](O2)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@@H]5CO[C@H]4[C@@H]([C@@H](O5)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@@H]8CO[C@H]7[C@@H]([C@@H](O8)O[C@H]9[C@H]([C@H](O[C@H]([C@@H]9O)O)CO)O)O)CO)O)O)CO)O)O)O
InChI
InChI=1S/C36H56O28/c37-1-7-13(40)26(17(44)31(50)54-7)62-35-21(48)29-23(11(58-35)5-52-29)60-34-20(47)28(15(42)9(3-39)56-34)64-36-22(49)30-24(12(59-36)6-53-30)61-33-19(46)27(14(41)8(2-38)55-33)63-32-18(45)25-16(43)10(57-32)4-51-25/h7-50H,1-6H2/t7-,8-,9-,10+,11+,12+,13+,14+,15+,16-,17-,18+,19-,20-,21+,22+,23-,24-,25-,26+,27+,28+,29+,30+,31-,32+,33+,34+,35+,36+/m1/s1
InChIKey
LOMHJQQPLUAPJB-AOGJQIKSSA-N
Compound name
(2R,3R,4S,5S,6R)-4-[[(1S,3S,4S,5S,8R)-8-[(2S,3R,4S,5S,6R)-4-[[(1S,3S,4S,5S,8R)-8-[(2S,3R,4S,5S,6R)-4-[[(1S,3S,4S,5R,8R)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-(hydroxymethyl)oxane-2,3,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

936.29584 Da
Monoisotopic Mass

-9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.30312 286.8
[M+Na]+ 959.28506 286.8
[M+NH4]+ 954.32966 286.5
[M+K]+ 975.25900 295.4
[M-H]- 935.28856 281.4
[M+Na-2H]- 957.27051 300.6
[M]+ 936.29529 285.3
[M]- 936.29639 285.3
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.