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 199.4
[M+Na]+ 457.11052 211.1
[M+NH4]+ 452.15512 205.8
[M+K]+ 473.08446 210.4
[M-H]- 433.11402 212.6
[M+Na-2H]- 455.09597 202.7
[M]+ 434.12075 205.9
[M]- 434.12185 205.9
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

No patent data available for this compound.