CID 637088

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

Structural Information

Molecular Formula
C26H30O12
SMILES
CC(=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)C
InChI
InChI=1S/C26H30O12/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/h3-4,6-8,17,20,22-31,33-35H,5,9H2,1-2H3/t17-,20-,22+,23+,24-,25-,26-/m1/s1
InChIKey
PUESREWMQAMGGP-SBGBDRBGSA-N
Compound name
(2R,3R)-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]oxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

534.1737 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.18098 226.6
[M+Na]+ 557.16292 229.6
[M-H]- 533.16642 228.4
[M+NH4]+ 552.20752 224.9
[M+K]+ 573.13686 230.2
[M+H-H2O]+ 517.17096 217.4
[M+HCOO]- 579.17190 227.1
[M+CH3COO]- 593.18755 243.5
[M+Na-2H]- 555.14837 246.5
[M]+ 534.17315 226.7
[M]- 534.17425 226.7
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.