CID 131752764

Kaempferol 3-[2''-(6'''-coumaroylglucosyl)-rhamnoside] 7-glucoside

Structural Information

Molecular Formula
C42H46O22
SMILES
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)COC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O)O)O
InChI
InChI=1S/C42H46O22/c1-16-28(48)34(54)39(64-41-36(56)33(53)30(50)25(62-41)15-57-26(47)11-4-17-2-7-19(44)8-3-17)42(58-16)63-38-31(51)27-22(46)12-21(59-40-35(55)32(52)29(49)24(14-43)61-40)13-23(27)60-37(38)18-5-9-20(45)10-6-18/h2-13,16,24-25,28-30,32-36,39-46,48-50,52-56H,14-15H2,1H3/b11-4+
InChIKey
GFXMZXPRAAYHIX-NYYWCZLTSA-N
Compound name
[6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

902.24805 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.25533 285.8
[M+Na]+ 925.23727 287.0
[M+NH4]+ 920.28187 287.1
[M+K]+ 941.21121 293.2
[M-H]- 901.24077 281.9
[M+Na-2H]- 923.22272 310.0
[M]+ 902.24750 285.8
[M]- 902.24860 285.8
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.