CID 10462885

3-o-[5'''-o-feruloyl-beta-d-apiofuranosyl(1'''->2'')-beta-d-glucopyranosyl] rhamnocitrin

Structural Information

Molecular Formula
C37H38O18
SMILES
COC1=CC(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@](CO4)(COC(=O)/C=C/C5=CC(=C(C=C5)O)OC)O)O)C6=CC=C(C=C6)O)O
InChI
InChI=1S/C37H38O18/c1-48-20-12-22(41)27-24(13-20)52-31(18-5-7-19(39)8-6-18)32(29(27)44)54-35-33(30(45)28(43)25(14-38)53-35)55-36-34(46)37(47,16-51-36)15-50-26(42)10-4-17-3-9-21(40)23(11-17)49-2/h3-13,25,28,30,33-36,38-41,43,45-47H,14-16H2,1-2H3/b10-4+/t25-,28-,30+,33-,34+,35+,36+,37-/m1/s1
InChIKey
GGBVEOSSAOGQGK-BRAKJYLBSA-N
Compound name
[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

770.2058 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.21308 263.3
[M+Na]+ 793.19502 268.7
[M-H]- 769.19852 263.5
[M+NH4]+ 788.23962 266.2
[M+K]+ 809.16896 264.2
[M+H-H2O]+ 753.20306 254.2
[M+HCOO]- 815.20400 267.4
[M+CH3COO]- 829.21965 270.7
[M+Na-2H]- 791.18047 283.5
[M]+ 770.20525 277.3
[M]- 770.20635 277.3
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.