CID 138911132

Myricetin 3-o-beta-d-glucosyl-(1->2)-beta-d-glucoside

Structural Information

Molecular Formula
C27H30O18
SMILES
C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C27H30O18/c28-5-13-17(35)20(38)22(40)26(42-13)45-25-21(39)18(36)14(6-29)43-27(25)44-24-19(37)15-9(31)3-8(30)4-12(15)41-23(24)7-1-10(32)16(34)11(33)2-7/h1-4,13-14,17-18,20-22,25-36,38-40H,5-6H2/t13-,14-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1
InChIKey
IIDMOSGKMRTITM-FPFFPGFSSA-N
Compound name
3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.1432 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.15048 235.5
[M+Na]+ 665.13242 236.3
[M+NH4]+ 660.17702 235.8
[M+K]+ 681.10636 242.5
[M-H]- 641.13592 229.5
[M+Na-2H]- 663.11787 255.8
[M]+ 642.14265 233.9
[M]- 642.14375 233.9
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.