CID 157009777

Peonidin 3-feruloyl-diglucoside 5-glucoside

Structural Information

Molecular Formula
C44H51O24
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O
InChI
InChI=1S/C44H50O24/c1-59-23-7-3-17(9-22(23)49)4-8-31(50)61-16-30-34(53)37(56)41(68-43-39(58)36(55)33(52)29(15-46)66-43)44(67-30)64-27-13-20-24(62-40(27)18-5-6-21(48)26(10-18)60-2)11-19(47)12-25(20)63-42-38(57)35(54)32(51)28(14-45)65-42/h3-13,28-30,32-39,41-46,51-58H,14-16H2,1-2H3,(H2-,47,48,49)/p+1/b8-4+/t28-,29-,30-,32-,33-,34-,35+,36+,37+,38-,39-,41-,42-,43+,44-/m1/s1
InChIKey
UQSLQWFUWYJIMM-AEGWHFIMSA-O
Compound name
[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

963.27704 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 964.28432 290.1
[M+Na]+ 986.26626 296.3
[M-H]- 962.26976 289.4
[M+NH4]+ 981.31086 293.9
[M+K]+ 1002.2402 290.5
[M+H-H2O]+ 946.27430 287.6
[M+HCOO]- 1008.2752 294.5
[M+CH3COO]- 1022.2909 297.1
[M+Na-2H]- 984.25171 319.6
[M]+ 963.27649 314.6
[M]- 963.27759 314.6
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.