CID 131752833

Quercetin 3-sophorotrioside 7-rhamnoside

Structural Information

Molecular Formula
C39H50O26
SMILES
CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C7=CC(=C(C=C7)O)O)O)O)O)O
InChI
InChI=1S/C39H50O26/c1-10-21(46)26(51)30(55)36(57-10)58-12-5-15(45)20-16(6-12)59-32(11-2-3-13(43)14(44)4-11)33(25(20)50)63-38-35(29(54)24(49)18(8-41)61-38)65-39-34(28(53)23(48)19(9-42)62-39)64-37-31(56)27(52)22(47)17(7-40)60-37/h2-6,10,17-19,21-24,26-31,34-49,51-56H,7-9H2,1H3
InChIKey
KVPHQBGTGFAPTB-UHFFFAOYSA-N
Compound name
3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

934.25903 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.26631 284.5
[M+Na]+ 957.24825 284.7
[M+NH4]+ 952.29285 285.2
[M+K]+ 973.22219 291.9
[M-H]- 933.25175 280.0
[M+Na-2H]- 955.23370 309.1
[M]+ 934.25848 284.0
[M]- 934.25958 284.0
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.