CID 131751648

Isovitexin 7-(6'''-sinapoylglucoside) 4'-glucoside

Structural Information

Molecular Formula
C44H50O24
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O)C7C(C(C(C(O7)CO)O)O)O)O)O)O
InChI
InChI=1S/C44H50O24/c1-60-23-9-16(10-24(61-2)31(23)49)3-8-28(48)62-15-27-34(52)38(56)41(59)44(68-27)66-22-12-21-29(35(53)30(22)42-39(57)36(54)32(50)25(13-45)65-42)19(47)11-20(64-21)17-4-6-18(7-5-17)63-43-40(58)37(55)33(51)26(14-46)67-43/h3-12,25-27,32-34,36-46,49-59H,13-15H2,1-2H3/b8-3+
InChIKey
VZEIFXYQETXOPW-FPYGCLRLSA-N
Compound name
[3,4,5-trihydroxy-6-[5-hydroxy-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-7-yl]oxyoxan-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

962.2692 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 963.27648 294.5
[M+Na]+ 985.25842 295.7
[M+NH4]+ 980.30302 295.9
[M+K]+ 1001.2324 301.7
[M-H]- 961.26192 291.0
[M+Na-2H]- 983.24387 319.3
[M]+ 962.26865 294.7
[M]- 962.26975 294.7
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.