CID 157009810

Malvidin 3-(6-(4-feruloyl-alpha-rhamnosyl)-beta-glucoside) 5-beta-glucoside

Structural Information

Molecular Formula
C45H53O24
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)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)OC)O)OC)O)O)O)O)O)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC
InChI
InChI=1S/C45H52O24/c1-17-41(69-31(49)8-6-18-5-7-22(48)25(9-18)59-2)37(55)40(58)43(63-17)62-16-30-34(52)36(54)39(57)45(68-30)66-28-14-21-23(64-42(28)19-10-26(60-3)32(50)27(11-19)61-4)12-20(47)13-24(21)65-44-38(56)35(53)33(51)29(15-46)67-44/h5-14,17,29-30,33-41,43-46,51-58H,15-16H2,1-4H3,(H2-,47,48,49,50)/p+1/t17-,29+,30+,33+,34+,35-,36-,37-,38+,39+,40+,41-,43+,44+,45+/m0/s1
InChIKey
VEUBIJCEGPLGKZ-WXIIDWJUSA-O
Compound name
[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

977.29266 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 978.29994 294.1
[M+Na]+ 1000.2819 300.7
[M-H]- 976.28538 293.9
[M+NH4]+ 995.32648 298.1
[M+K]+ 1016.2558 293.8
[M+H-H2O]+ 960.28992 292.0
[M+HCOO]- 1022.2909 298.7
[M+CH3COO]- 1036.3065 301.2
[M+Na-2H]- 998.26733 324.0
[M]+ 977.29211 319.4
[M]- 977.29321 319.4
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.