CID 131752207

Kaempferol 2g-coumaroylrutinoside

Structural Information

Molecular Formula
C36H36O17
SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O)O)O
InChI
InChI=1S/C36H36O17/c1-15-26(42)29(45)31(47)35(49-15)48-14-23-27(43)30(46)34(52-24(41)11-4-16-2-7-18(37)8-3-16)36(51-23)53-33-28(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+
InChIKey
GOLQQIJBGPATQF-NYYWCZLTSA-N
Compound name
[2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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 259.6
[M+Na]+ 763.18447 261.0
[M+NH4]+ 758.22907 260.4
[M+K]+ 779.15841 266.4
[M-H]- 739.18797 254.8
[M+Na-2H]- 761.16992 281.1
[M]+ 740.19470 258.8
[M]- 740.19580 258.8
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

patents stripe