CID 90659016

Kaempferol 3-o-(4"",6""-o-di-p-coumaroyl)-glucoside

Structural Information

Molecular Formula
C39H32O15
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O
InChI
InChI=1S/C39H32O15/c40-23-9-1-20(2-10-23)5-15-30(45)50-19-29-37(53-31(46)16-6-21-3-11-24(41)12-4-21)34(48)35(49)39(52-29)54-38-33(47)32-27(44)17-26(43)18-28(32)51-36(38)22-7-13-25(42)14-8-22/h1-18,29,34-35,37,39-44,48-49H,19H2/b15-5+,16-6+/t29-,34-,35-,37-,39+/m1/s1
InChIKey
JYRGUBRIXDOXKK-GFKRHWKYSA-N
Compound name
[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

740.17413 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.18141 260.7
[M+Na]+ 763.16335 263.3
[M+NH4]+ 758.20795 262.4
[M+K]+ 779.13729 266.8
[M-H]- 739.16685 257.1
[M+Na-2H]- 761.14880 281.9
[M]+ 740.17358 260.8
[M]- 740.17468 260.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.