CID 16219172

Chebi:62976

Structural Information

Molecular Formula
C30H52O26
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)CO)CO)CO)O)O)O)O
InChI
InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,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
FTNIPWXXIGNQQF-XHCCAYEESA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

185
References

9142
Patents

828.27466 Da
Monoisotopic Mass

-11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.28194 260.9
[M+Na]+ 851.26388 259.4
[M-H]- 827.26738 254.8
[M+NH4]+ 846.30848 260.3
[M+K]+ 867.23782 262.4
[M+H-H2O]+ 811.27192 263.5
[M+HCOO]- 873.27286 261.6
[M+CH3COO]- 887.28851 265.0
[M+Na-2H]- 849.24933 289.6
[M]+ 828.27411 254.9
[M]- 828.27521 254.9
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