CID 74978230

Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside

Structural Information

Molecular Formula
C39H50O25
SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=C(C4=O)OC5C(C(C(C(O5)C)OC6C(C(C(C(O6)CO)O)O)O)O)O)C7=CC(=C(C=C7)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C39H50O25/c1-10-21(44)25(48)29(52)36(57-10)56-9-19-23(46)27(50)30(53)38(62-19)59-13-6-16(43)20-17(7-13)60-34(12-3-4-14(41)15(42)5-12)35(24(20)47)64-37-32(55)28(51)33(11(2)58-37)63-39-31(54)26(49)22(45)18(8-40)61-39/h3-7,10-11,18-19,21-23,25-33,36-46,48-55H,8-9H2,1-2H3
InChIKey
QLLBJLPRDZPFEQ-UHFFFAOYSA-N
Compound name
3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

918.2641 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.27138 283.1
[M+Na]+ 941.25332 283.3
[M+NH4]+ 936.29792 283.8
[M+K]+ 957.22726 290.8
[M-H]- 917.25682 278.4
[M+Na-2H]- 939.23877 307.7
[M]+ 918.26355 282.5
[M]- 918.26465 282.5
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.