CID 91820014

2-(6-oxo-1-oxaspiro[2.5]octa-4-glucosyl)-6-hydroxy-1-benzofuran-3-one

Structural Information

Molecular Formula
C21H22O10
SMILES
C1=CC2(C=CC1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(O2)C4C(=O)C5=C(O4)C=C(C=C5)O
InChI
InChI=1S/C21H22O10/c22-8-13-15(25)16(26)17(27)20(30-13)28-10-3-5-21(6-4-10)19(31-21)18-14(24)11-2-1-9(23)7-12(11)29-18/h1-7,10,13,15-20,22-23,25-27H,8H2/t10?,13-,15-,16+,17-,18?,19?,20-,21?/m1/s1
InChIKey
LYAYHRQWYQGYJH-AOFOMWIKSA-N
Compound name
6-hydroxy-2-[6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxaspiro[2.5]octa-4,7-dien-2-yl]-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

434.1213 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.12858 187.7
[M+Na]+ 457.11052 196.0
[M-H]- 433.11402 197.1
[M+NH4]+ 452.15512 190.9
[M+K]+ 473.08446 195.7
[M+H-H2O]+ 417.11856 183.0
[M+HCOO]- 479.11950 194.9
[M+CH3COO]- 493.13515 196.2
[M+Na-2H]- 455.09597 189.2
[M]+ 434.12075 193.0
[M]- 434.12185 193.0
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.