CID 21637581

[(2r,3s,4s,5r,6s)-6-[[(2r,3s)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2h-chromen-5-yl]oxy]-3,4-dihydroxy-5-[(e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (e)-3-(4-hydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C40H38O16
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=CC4=C3C[C@@H]([C@H](O4)C5=CC(=C(C=C5)O)O)O)O)COC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O
InChI
InChI=1S/C40H38O16/c1-51-32-14-21(4-10-27(32)44)6-13-35(48)56-39-37(50)36(49)33(19-52-34(47)12-5-20-2-8-23(41)9-3-20)55-40(39)54-31-17-24(42)16-30-25(31)18-29(46)38(53-30)22-7-11-26(43)28(45)15-22/h2-17,29,33,36-46,49-50H,18-19H2,1H3/b12-5+,13-6+/t29-,33+,36+,37-,38+,39+,40+/m0/s1
InChIKey
DFZHDDNFAQXALN-DFJAHCHSSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]-3,4-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

774.216 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.22328 265.4
[M+Na]+ 797.20522 270.9
[M-H]- 773.20872 264.9
[M+NH4]+ 792.24982 268.0
[M+K]+ 813.17916 262.3
[M+H-H2O]+ 757.21326 252.5
[M+HCOO]- 819.21420 269.3
[M+CH3COO]- 833.22985 272.5
[M+Na-2H]- 795.19067 288.4
[M]+ 774.21545 283.9
[M]- 774.21655 283.9
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.