CID 131753093

Quercetin 3-(6''-sinapoylsophorotrioside)

Structural Information

Molecular Formula
C44H50O26
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3OC4C(C(C(OC4OC5=C(OC6=CC(=CC(=C6C5=O)O)O)C7=CC(=C(C=C7)O)O)CO)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C44H50O26/c1-61-22-7-15(8-23(62-2)29(22)52)3-6-27(51)63-14-26-32(55)34(57)37(60)42(67-26)69-40-35(58)30(53)25(13-46)66-44(40)70-41-36(59)31(54)24(12-45)65-43(41)68-39-33(56)28-20(50)10-17(47)11-21(28)64-38(39)16-4-5-18(48)19(49)9-16/h3-11,24-26,30-32,34-37,40-50,52-55,57-60H,12-14H2,1-2H3/b6-3+
InChIKey
XGPMZWIBBAEMRZ-ZZXKWVIFSA-N
Compound name
[6-[2-[2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

994.25903 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.26631 297.9
[M+Na]+ 1017.2482 299.3
[M+NH4]+ 1012.2929 299.5
[M+K]+ 1033.2222 305.0
[M-H]- 993.25175 294.7
[M+Na-2H]- 1015.2337 323.3
[M]+ 994.25848 298.4
[M]- 994.25958 298.4
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.