CID 162992930

(2s,3r,4s,5r)-2-[[(2s,3r)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-chromen-3-yl]oxy]oxane-3,4,5-triol

Structural Information

Molecular Formula
C20H22O9
SMILES
C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O
InChI
InChI=1S/C20H22O9/c21-10-3-1-9(2-4-10)19-16(29-20-18(26)17(25)14(24)8-27-20)7-12-13(23)5-11(22)6-15(12)28-19/h1-6,14,16-26H,7-8H2/t14-,16-,17+,18-,19+,20+/m1/s1
InChIKey
PNKDYHXWXNUKQK-AZQPHWPRSA-N
Compound name
(2S,3R,4S,5R)-2-[[(2S,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.12637 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.13365 192.5
[M+Na]+ 429.11559 197.1
[M-H]- 405.11909 196.8
[M+NH4]+ 424.16019 197.2
[M+K]+ 445.08953 196.3
[M+H-H2O]+ 389.12363 183.8
[M+HCOO]- 451.12457 198.8
[M+CH3COO]- 465.14022 215.0
[M+Na-2H]- 427.10104 192.2
[M]+ 406.12582 190.0
[M]- 406.12692 190.0
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.