CID 49768367

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

Structural Information

Molecular Formula
C26H30O13
SMILES
CC(C)(CCC1=C(C=C2C(=C1O)C(=O)C(=C(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/C26H30O13/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/h3-4,7-8,16,19,21,23,25,27-31,33-36H,5-6,9H2,1-2H3/t16-,19-,21+,23-,25-/m1/s1
InChIKey
XCUTWSLRXWUSOA-MQMBRUBPSA-N
Compound name
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]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

550.16864 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.17592 223.8
[M+Na]+ 573.15786 229.5
[M-H]- 549.16136 220.2
[M+NH4]+ 568.20246 225.7
[M+K]+ 589.13180 223.1
[M+H-H2O]+ 533.16590 213.9
[M+HCOO]- 595.16684 227.9
[M+CH3COO]- 609.18249 244.5
[M+Na-2H]- 571.14331 245.6
[M]+ 550.16809 233.8
[M]- 550.16919 233.8
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.