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 271.5
[M+Na]+ 959.28506 268.5
[M-H]- 935.28856 267.4
[M+NH4]+ 954.32966 272.4
[M+K]+ 975.25900 288.0
[M+H-H2O]+ 919.29310 284.3
[M+HCOO]- 981.29404 273.2
[M+CH3COO]- 995.30969 276.0
[M+Na-2H]- 957.27051 291.9
[M]+ 936.29529 270.3
[M]- 936.29639 270.3
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

patents stripe