CID 162969600

(2s,3r,4s,5s,6r)-2-[[(2r,3s,4s)-3-hydroxy-2-(4-hydroxyphenyl)-4,5-dimethoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2h-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

Molecular Formula
C28H36O11
SMILES
CC(=CCC1=C2C(=C(C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)[C@@H]([C@@H]([C@H](O2)C4=CC=C(C=C4)O)O)OC)C
InChI
InChI=1S/C28H36O11/c1-13(2)5-10-16-17(37-28-23(33)22(32)21(31)19(12-29)38-28)11-18(35-3)20-26(16)39-25(24(34)27(20)36-4)14-6-8-15(30)9-7-14/h5-9,11,19,21-25,27-34H,10,12H2,1-4H3/t19-,21-,22+,23-,24-,25-,27+,28-/m1/s1
InChIKey
XNNDZBMILDKUOB-DPKALAFNSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S)-3-hydroxy-2-(4-hydroxyphenyl)-4,5-dimethoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.22577 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.23305 232.4
[M+Na]+ 571.21499 234.9
[M-H]- 547.21849 236.1
[M+NH4]+ 566.25959 231.5
[M+K]+ 587.18893 235.7
[M+H-H2O]+ 531.22303 222.6
[M+HCOO]- 593.22397 235.1
[M+CH3COO]- 607.23962 247.9
[M+Na-2H]- 569.20044 225.8
[M]+ 548.22522 235.2
[M]- 548.22632 235.2
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.