CID 21592259

6-[(2s,3s,4r,5r,6r)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one

Structural Information

Molecular Formula
C28H32O14
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)C3=C(C4=C(C=C3O)OC(=CC4=O)C5=CC=C(C=C5)OC)O)CO)O)O)O)O
InChI
InChI=1S/C28H32O14/c1-10-20(32)23(35)24(36)28(39-10)42-27-21(33)17(9-29)41-26(25(27)37)19-14(31)8-16-18(22(19)34)13(30)7-15(40-16)11-3-5-12(38-2)6-4-11/h3-8,10,17,20-21,23-29,31-37H,9H2,1-2H3/t10-,17+,20-,21+,23+,24+,25-,26-,27-,28-/m0/s1
InChIKey
FVYKQFCLEFLGIJ-HJZUNKDVSA-N
Compound name
6-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.1792 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.18648 236.2
[M+Na]+ 615.16842 240.5
[M-H]- 591.17192 231.9
[M+NH4]+ 610.21302 237.8
[M+K]+ 631.14236 235.8
[M+H-H2O]+ 575.17646 228.6
[M+HCOO]- 637.17740 239.7
[M+CH3COO]- 651.19305 243.8
[M+Na-2H]- 613.15387 259.6
[M]+ 592.17865 246.7
[M]- 592.17975 246.7
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.