CID 163087284

(2r,3s,4s,5r,6r)-5-[[(2r,3s)-6-hydroxy-2-[(4-hydroxyphenyl)methyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol

Structural Information

Molecular Formula
C22H26O9
SMILES
CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@H](OC3=C2C=CC(=C3)O)CC4=CC=C(C=C4)O
InChI
InChI=1S/C22H26O9/c1-28-22-21(19(27)18(26)17(10-23)30-22)31-20-14-7-6-13(25)9-15(14)29-16(20)8-11-2-4-12(24)5-3-11/h2-7,9,16-27H,8,10H2,1H3/t16-,17-,18-,19+,20+,21-,22-/m1/s1
InChIKey
NYWDXRKGBVXINM-OWLUANBVSA-N
Compound name
(2R,3S,4S,5R,6R)-5-[[(2R,3S)-6-hydroxy-2-[(4-hydroxyphenyl)methyl]-2,3-dihydro-1-benzofuran-3-yl]oxy]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.15768 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.16496 198.9
[M+Na]+ 457.14690 203.8
[M-H]- 433.15040 204.8
[M+NH4]+ 452.19150 205.2
[M+K]+ 473.12084 202.9
[M+H-H2O]+ 417.15494 191.7
[M+HCOO]- 479.15588 208.4
[M+CH3COO]- 493.17153 221.2
[M+Na-2H]- 455.13235 196.8
[M]+ 434.15713 200.8
[M]- 434.15823 200.8
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.