CID 49768366

6-(3-hydroxy-3-methylbutyl)taxifolin 7-o-.beta.-d-glucoside

Structural Information

Molecular Formula
C26H32O13
SMILES
CC(C)(CCC1=C(C=C2C(=C1O)C(=O)[C@@H]([C@H](O2)C3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI
InChI=1S/C26H32O13/c1-26(2,36)6-5-11-14(38-25-23(35)21(33)19(31)16(9-27)39-25)8-15-17(18(11)30)20(32)22(34)24(37-15)10-3-4-12(28)13(29)7-10/h3-4,7-8,16,19,21-25,27-31,33-36H,5-6,9H2,1-2H3/t16-,19-,21+,22+,23-,24-,25-/m1/s1
InChIKey
CJDBIQWEJYORMN-KWRNARLESA-N
Compound name
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-(3-hydroxy-3-methylbutyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

552.18427 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.19155 223.9
[M+Na]+ 575.17349 228.4
[M-H]- 551.17699 219.2
[M+NH4]+ 570.21809 225.1
[M+K]+ 591.14743 223.0
[M+H-H2O]+ 535.18153 214.0
[M+HCOO]- 597.18247 227.3
[M+CH3COO]- 611.19812 245.4
[M+Na-2H]- 573.15894 246.1
[M]+ 552.18372 230.9
[M]- 552.18482 230.9
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.