CID 131752474

Myricetin 3-[glucosyl-(1->2)-rhamnoside] 7-[rhamnosyl-(1->2)-glucoside]

Structural Information

Molecular Formula
C39H50O26
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=C(C4=O)OC5C(C(C(C(O5)C)O)O)OC6C(C(C(C(O6)CO)O)O)O)C7=CC(=C(C(=C7)O)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C39H50O26/c1-9-20(45)26(51)30(55)36(57-9)64-35-29(54)24(49)18(8-41)62-39(35)59-12-5-13(42)19-16(6-12)60-32(11-3-14(43)22(47)15(44)4-11)33(25(19)50)63-38-34(28(53)21(46)10(2)58-38)65-37-31(56)27(52)23(48)17(7-40)61-37/h3-6,9-10,17-18,20-21,23-24,26-31,34-49,51-56H,7-8H2,1-2H3
InChIKey
MDVBIZMWGMCMKQ-UHFFFAOYSA-N
Compound name
7-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

934.25903 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.26631 285.0
[M+Na]+ 957.24825 288.9
[M-H]- 933.25175 283.4
[M+NH4]+ 952.29285 287.4
[M+K]+ 973.22219 286.5
[M+H-H2O]+ 917.25629 287.2
[M+HCOO]- 979.25723 288.1
[M+CH3COO]- 993.27288 290.8
[M+Na-2H]- 955.23370 314.2
[M]+ 934.25848 293.3
[M]- 934.25958 293.3
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.