CID 11828811

[(2r,3s,4r,5r,6s)-4,5-dihydroxy-6-[[(2s)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Structural Information

Molecular Formula
C38H36O18
SMILES
CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)C)O[C@@H](CC2=O)C6=CC=C(C=C6)OC)O
InChI
InChI=1S/C38H36O18/c1-14-28(44)27-20(39)12-25(16-4-6-19(51-3)7-5-16)53-34(27)15(2)33(14)56-38-32(48)31(47)35(55-37(50)18-10-23(42)30(46)24(43)11-18)26(54-38)13-52-36(49)17-8-21(40)29(45)22(41)9-17/h4-11,25-26,31-32,35,38,40-48H,12-13H2,1-3H3/t25-,26+,31+,32+,35+,38-/m0/s1
InChIKey
CABURBSWUISLOV-HWDWOUQNSA-N
Compound name
[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[[(2S)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

780.1902 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.19748 266.1
[M+Na]+ 803.17942 272.4
[M-H]- 779.18292 266.6
[M+NH4]+ 798.22402 269.3
[M+K]+ 819.15336 263.0
[M+H-H2O]+ 763.18746 255.7
[M+HCOO]- 825.18840 270.5
[M+CH3COO]- 839.20405 273.8
[M+Na-2H]- 801.16487 290.7
[M]+ 780.18965 284.8
[M]- 780.19075 284.8
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.