CID 13942686

[(2r,3s,4s,5r,6s)-6-[(2s,3r,4s,5s,6r)-2-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C36H36O20
SMILES
C1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(C(=C5C(=C4)OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)O)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C36H36O20/c37-11-23-28(45)32(49)34(56-35-33(50)31(48)29(46)24(55-35)12-51-25(43)6-2-13-1-4-15(38)17(40)7-13)36(54-23)53-22-10-21-26(30(47)27(22)44)19(42)9-20(52-21)14-3-5-16(39)18(41)8-14/h1-10,23-24,28-29,31-41,44-50H,11-12H2/b6-2+/t23-,24-,28-,29-,31+,32+,33-,34-,35+,36-/m1/s1
InChIKey
QPYDCJVVRNLLMG-NKOVFKCUSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

788.18 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.18728 263.9
[M+Na]+ 811.16922 268.5
[M-H]- 787.17272 262.5
[M+NH4]+ 806.21382 266.2
[M+K]+ 827.14316 263.0
[M+H-H2O]+ 771.17726 256.7
[M+HCOO]- 833.17820 267.5
[M+CH3COO]- 847.19385 270.8
[M+Na-2H]- 809.15467 288.4
[M]+ 788.17945 277.4
[M]- 788.18055 277.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.