CID 24850407

(2s,3r,4s,5s,6r)-2-[3,4-dihydroxy-5-[(e)-2-(4-hydroxyphenyl)vinyl]phenoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

Structural Information

Molecular Formula
C20H22O9
SMILES
C1=CC(=CC=C1/C=C/C2=C(C(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
InChI
InChI=1S/C20H22O9/c21-9-15-17(25)18(26)19(27)20(29-15)28-13-7-11(16(24)14(23)8-13)4-1-10-2-5-12(22)6-3-10/h1-8,15,17-27H,9H2/b4-1+/t15-,17-,18+,19-,20-/m1/s1
InChIKey
SJMOCTAOJLGNLC-AEKJYSDTSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[3,4-dihydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.12637 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.13365 193.3
[M+Na]+ 429.11559 198.2
[M-H]- 405.11909 195.1
[M+NH4]+ 424.16019 197.9
[M+K]+ 445.08953 195.1
[M+H-H2O]+ 389.12363 184.9
[M+HCOO]- 451.12457 202.5
[M+CH3COO]- 465.14022 212.1
[M+Na-2H]- 427.10104 190.5
[M]+ 406.12582 191.3
[M]- 406.12692 191.3
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.