CID 86576205

(2s,3r,4r,5r,6s)-2-[[(2s,6r,7r,8s)-2-(3,4-dihydroxyphenyl)-7-hydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2h-pyrano[2,3-b][1,4]dioxin-8-yl]oxy]-6-methyl-tetrahydropyran-3,4,5-triol

Structural Information

Molecular Formula
C20H28O12
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC3C2O[C@H](CO3)C4=CC(=C(C=C4)O)O)CO)O)O)O)O
InChI
InChI=1S/C20H28O12/c1-7-13(24)15(26)16(27)19(29-7)32-17-14(25)11(5-21)31-20-18(17)30-12(6-28-20)8-2-3-9(22)10(23)4-8/h2-4,7,11-27H,5-6H2,1H3/t7-,11+,12+,13-,14+,15+,16+,17-,18?,19-,20?/m0/s1
InChIKey
NHCIDGWVGJCQPW-KKSIOKGPSA-N
Compound name
(2S,3R,4R,5R,6S)-2-[[(2S,6R,7R,8S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-6-(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-8-yl]oxy]-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

460.15808 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.16536 209.7
[M+Na]+ 483.14730 212.1
[M-H]- 459.15080 213.5
[M+NH4]+ 478.19190 208.9
[M+K]+ 499.12124 215.2
[M+H-H2O]+ 443.15534 201.0
[M+HCOO]- 505.15628 208.6
[M+CH3COO]- 519.17193 227.8
[M+Na-2H]- 481.13275 206.9
[M]+ 460.15753 208.4
[M]- 460.15863 208.4
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.