CID 25157272

Stellariose

Structural Information

Molecular Formula
C30H52O26
SMILES
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C30H52O26/c31-1-7-12(35)16(39)20(43)26(50-7)48-5-11-24(54-28-22(45)18(41)14(37)9(3-33)52-28)19(42)23(46)29(53-11)56-30(25(47)15(38)10(4-34)55-30)6-49-27-21(44)17(40)13(36)8(2-32)51-27/h7-29,31-47H,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+/m1/s1
InChIKey
ICZWAMMJCYLYCP-GPDDMXDKSA-N
Compound name
(2S,3R,4S,5R,6R)-2-[[(2R,3S,4R,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxolan-2-yl]oxy-4,5-dihydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

828.27466 Da
Monoisotopic Mass

-9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.28194 260.1
[M+Na]+ 851.26388 259.0
[M+NH4]+ 846.30848 259.6
[M+K]+ 867.23782 266.1
[M-H]- 827.26738 253.0
[M+Na-2H]- 849.24933 279.3
[M]+ 828.27411 258.0
[M]- 828.27521 258.0
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.