CID 5321189

(2s,3r,4s,5s,6r)-2-[3-hydroxy-5-(7-hydroxy-3,4-dihydro-2h-chromen-2-yl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

Molecular Formula
C22H26O10
SMILES
COC1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3CCC4=C(O3)C=C(C=C4)O)O
InChI
InChI=1S/C22H26O10/c1-29-21-13(25)6-11(14-5-3-10-2-4-12(24)8-15(10)30-14)7-16(21)31-22-20(28)19(27)18(26)17(9-23)32-22/h2,4,6-8,14,17-20,22-28H,3,5,9H2,1H3/t14?,17-,18-,19+,20-,22-/m1/s1
InChIKey
IJMWYFHXJWRHQH-NMXOTBGBSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.1526 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.15988 204.0
[M+Na]+ 473.14182 208.1
[M-H]- 449.14532 208.2
[M+NH4]+ 468.18642 207.0
[M+K]+ 489.11576 208.1
[M+H-H2O]+ 433.14986 194.8
[M+HCOO]- 495.15080 209.7
[M+CH3COO]- 509.16645 224.9
[M+Na-2H]- 471.12727 202.4
[M]+ 450.15205 204.0
[M]- 450.15315 204.0
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.