CID 21676373

[(2r,3r,4r,5r,6r)-2-[[(2r,3r)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2h-chromen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (e)-3-phenylprop-2-enoate

Structural Information

Molecular Formula
C30H30O12
SMILES
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO)O)OC(=O)/C=C/C5=CC=CC=C5)O
InChI
InChI=1S/C30H30O12/c31-14-24-26(37)29(42-25(36)9-6-15-4-2-1-3-5-15)27(38)30(41-24)40-23-13-18-20(34)11-17(32)12-22(18)39-28(23)16-7-8-19(33)21(35)10-16/h1-12,23-24,26-35,37-38H,13-14H2/b9-6+/t23-,24-,26-,27-,28-,29-,30-/m1/s1
InChIKey
ORJHJEKVEWBZOB-NKNLCXCISA-N
Compound name
[(2R,3R,4R,5R,6R)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.1737 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.18098 234.7
[M+Na]+ 605.16292 235.7
[M-H]- 581.16642 240.0
[M+NH4]+ 600.20752 230.4
[M+K]+ 621.13686 236.5
[M+H-H2O]+ 565.17096 223.1
[M+HCOO]- 627.17190 236.6
[M+CH3COO]- 641.18755 249.2
[M+Na-2H]- 603.14837 230.0
[M]+ 582.17315 233.9
[M]- 582.17425 233.9
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.