CID 44258888

Kaempferol 3-(2'''-(e)-caffeylsophoroside)-7-glucoside

Structural Information

Molecular Formula
C42H46O24
SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4C(C([C@@H]([C@@H](O4)CO)O)O)O)O)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O[C@H]6C(C([C@@H](C(O6)CO)O)O)OC(=O)/C=C/C7=CC(=C(C=C7)O)O)O
InChI
InChI=1S/C42H46O24/c43-12-23-28(51)32(55)35(58)40(61-23)59-18-10-21(49)27-22(11-18)60-36(16-3-5-17(46)6-4-16)37(31(27)54)65-42-39(34(57)30(53)25(14-45)63-42)66-41-38(33(56)29(52)24(13-44)62-41)64-26(50)8-2-15-1-7-19(47)20(48)9-15/h1-11,23-25,28-30,32-35,38-49,51-53,55-58H,12-14H2/b8-2+/t23-,24?,25?,28+,29+,30+,32?,33?,34-,35?,38?,39?,40+,41-,42-/m0/s1
InChIKey
VJUZSHIQLQQUEB-XBEJPKJVSA-N
Compound name
[(2S,5S)-2-[(2S,4S,5S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

934.2379 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.24518 288.2
[M+Na]+ 957.22712 289.5
[M+NH4]+ 952.27172 289.7
[M+K]+ 973.20106 295.5
[M-H]- 933.23062 284.7
[M+Na-2H]- 955.21257 312.9
[M]+ 934.23735 288.5
[M]- 934.23845 288.5
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.