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]+ 935.245176 287.4
[M+Na]+ 957.227118 291.5
[M-H]- 933.230624 286.9
[M+NH4]+ 952.271723 289.9
[M+K]+ 973.201058 287.0
[M+H-H2O]+ 917.235160 283.5
[M+HCOO]- 979.236101 290.5
[M+CH3COO]- 993.251751 293.2
[M+Na-2H]- 955.212566 314.1
[M]+ 934.23735142 300.0
[M]- 934.23844858 300.0
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.