CID 23653426

6-.gamma..gamma.-dimethylallylquercetin 7-o-.beta.-d-glucoside

Structural Information

Molecular Formula
C26H28O12
SMILES
CC(=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)C
InChI
InChI=1S/C26H28O12/c1-10(2)3-5-12-15(37-26-24(35)22(33)20(31)17(9-27)38-26)8-16-18(19(12)30)21(32)23(34)25(36-16)11-4-6-13(28)14(29)7-11/h3-4,6-8,17,20,22,24,26-31,33-35H,5,9H2,1-2H3/t17-,20-,22+,24-,26-/m1/s1
InChIKey
LQSWBJZWXWVGAQ-IARGBHHESA-N
Compound name
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-(3-methylbut-2-enyl)-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

532.1581 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.16538 226.1
[M+Na]+ 555.14732 230.8
[M-H]- 531.15082 228.8
[M+NH4]+ 550.19192 224.7
[M+K]+ 571.12126 231.3
[M+H-H2O]+ 515.15536 216.4
[M+HCOO]- 577.15630 229.4
[M+CH3COO]- 591.17195 242.6
[M+Na-2H]- 553.13277 245.9
[M]+ 532.15755 228.8
[M]- 532.15865 228.8
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.