CID 131752144

(8s,8's)-secoisolariciresinol 9-xyloside

Structural Information

Molecular Formula
C25H34O10
SMILES
COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)COC3C(C(C(CO3)O)O)O)O
InChI
InChI=1S/C25H34O10/c1-32-21-9-14(3-5-18(21)27)7-16(11-26)17(8-15-4-6-19(28)22(10-15)33-2)12-34-25-24(31)23(30)20(29)13-35-25/h3-6,9-10,16-17,20,23-31H,7-8,11-13H2,1-2H3
InChIKey
KAXGCKCCFQIHTO-UHFFFAOYSA-N
Compound name
2-[4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

494.2152 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.22248 218.1
[M+Na]+ 517.20442 225.7
[M+NH4]+ 512.24902 219.4
[M+K]+ 533.17836 224.4
[M-H]- 493.20792 219.4
[M+Na-2H]- 515.18987 217.6
[M]+ 494.21465 218.9
[M]- 494.21575 218.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.