CID 6442954

Kaempferol 3-[2''-(p-coumaroylglucosyl)rhamnoside]

Structural Information

Molecular Formula
C36H36O17
SMILES
C[C@H]1[C@@H]([C@H]([C@H](C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O
InChI
InChI=1S/C36H36O17/c1-15-26(42)30(46)34(53-35-31(47)29(45)27(43)23(51-35)14-48-24(41)11-4-16-2-7-18(37)8-3-16)36(49-15)52-33-28(44)25-21(40)12-20(39)13-22(25)50-32(33)17-5-9-19(38)10-6-17/h2-13,15,23,26-27,29-31,34-40,42-43,45-47H,14H2,1H3/b11-4+/t15-,23+,26-,27+,29-,30+,31+,34+,35-,36?/m0/s1
InChIKey
KAJMZANRKFVVKV-CAUJCIISSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[(3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-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
2
Annotation Hits

1
References

1
Patents

740.19525 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.20253 260.1
[M+Na]+ 763.18447 264.9
[M-H]- 739.18797 258.4
[M+NH4]+ 758.22907 262.5
[M+K]+ 779.15841 258.7
[M+H-H2O]+ 723.19251 251.4
[M+HCOO]- 785.19345 263.8
[M+CH3COO]- 799.20910 267.3
[M+Na-2H]- 761.16992 284.0
[M]+ 740.19470 275.6
[M]- 740.19580 275.6
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.