CID 86575421

(2r,3r,4s,5s,6r)-2-[[(2s,3r,4s)-4-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-4-[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-3-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

Structural Information

Molecular Formula
C26H34O12
SMILES
COC1=C(C=CC(=C1)C[C@]2(CO[C@@H]([C@H]2CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)OC)O)O
InChI
InChI=1S/C26H34O12/c1-34-18-7-13(3-5-16(18)28)9-26(33)12-37-24(14-4-6-17(29)19(8-14)35-2)15(26)11-36-25-23(32)22(31)21(30)20(10-27)38-25/h3-8,15,20-25,27-33H,9-12H2,1-2H3/t15-,20-,21-,22+,23-,24-,25-,26-/m1/s1
InChIKey
WBBSXKHGCHABQK-CTQTXEDXSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(2S,3R,4S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.205 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.21228 222.1
[M+Na]+ 561.19422 224.5
[M-H]- 537.19772 227.5
[M+NH4]+ 556.23882 223.4
[M+K]+ 577.16816 225.7
[M+H-H2O]+ 521.20226 214.4
[M+HCOO]- 583.20320 227.5
[M+CH3COO]- 597.21885 238.6
[M+Na-2H]- 559.17967 217.3
[M]+ 538.20445 224.9
[M]- 538.20555 224.9
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.