CID 26925

Myricetin hexaacetate

Structural Information

Molecular Formula
C27H22O14
SMILES
CC(=O)OC1=CC2=C(C(=C1)OC(=O)C)C(=O)C(=C(O2)C3=CC(=C(C(=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C27H22O14/c1-11(28)35-18-9-19(36-12(2)29)23-20(10-18)41-25(27(24(23)34)40-16(6)33)17-7-21(37-13(3)30)26(39-15(5)32)22(8-17)38-14(4)31/h7-10H,1-6H3
InChIKey
QBFUXEWYAKYOPN-UHFFFAOYSA-N
Compound name
[3,5-diacetyloxy-4-oxo-2-(3,4,5-triacetyloxyphenyl)chromen-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

34
Patents

570.10095 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.10823 215.8
[M+Na]+ 593.09017 225.2
[M+NH4]+ 588.13477 214.5
[M+K]+ 609.06411 226.6
[M-H]- 569.09367 214.6
[M+Na-2H]- 591.07562 215.5
[M]+ 570.10040 216.1
[M]- 570.10150 216.1
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

patents stripe