CID 86576206

(2r,3r,4s,5r,6r)-4-[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)tetrahydropyran-3,5-diol

Structural Information

Molecular Formula
C19H28O12
SMILES
C1[C@@]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)CO)O)O)(CO)O
InChI
InChI=1S/C19H28O12/c20-6-12-13(24)15(31-18-16(26)19(27,7-21)8-29-18)14(25)17(30-12)28-4-3-9-1-2-10(22)11(23)5-9/h1-2,5,12-18,20-27H,3-4,6-8H2/t12-,13-,14-,15+,16+,17-,18+,19-/m1/s1
InChIKey
SIFOLVNKFYMNKS-DCRIJLJKSA-N
Compound name
(2R,3R,4S,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[2-(3,4-dihydroxyphenyl)ethoxy]-6-(hydroxymethyl)oxane-3,5-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.15808 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.16536 197.0
[M+Na]+ 471.14730 199.5
[M-H]- 447.15080 197.7
[M+NH4]+ 466.19190 201.4
[M+K]+ 487.12124 200.2
[M+H-H2O]+ 431.15534 191.2
[M+HCOO]- 493.15628 202.2
[M+CH3COO]- 507.17193 217.0
[M+Na-2H]- 469.13275 194.6
[M]+ 448.15753 197.6
[M]- 448.15863 197.6
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.