CID 101165192

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

Structural Information

Molecular Formula
C38H40O20
SMILES
COC1=CC(=CC(=C1O)OC)/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(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)CO)O)O)O)O)O
InChI
InChI=1S/C38H40O20/c1-51-21-9-15(10-22(52-2)27(21)44)3-8-25(43)53-14-24-29(46)31(48)33(50)37(56-24)58-36-32(49)28(45)23(13-39)55-38(36)57-35-30(47)26-19(42)11-18(41)12-20(26)54-34(35)16-4-6-17(40)7-5-16/h3-12,23-24,28-29,31-33,36-42,44-46,48-50H,13-14H2,1-2H3/b8-3+/t23-,24-,28+,29-,31+,32+,33-,36-,37+,38+/m1/s1
InChIKey
GCZWMUSXVIZQRI-HHEZHDPJSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.2113 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.21858 271.8
[M+Na]+ 839.20052 276.5
[M-H]- 815.20402 270.8
[M+NH4]+ 834.24512 274.2
[M+K]+ 855.17446 269.6
[M+H-H2O]+ 799.20856 264.5
[M+HCOO]- 861.20950 275.3
[M+CH3COO]- 875.22515 278.4
[M+Na-2H]- 837.18597 296.2
[M]+ 816.21075 285.8
[M]- 816.21185 285.8
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.