CID 21576514

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

Structural Information

Molecular Formula
C40H34O15
SMILES
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)OC(=O)/C=C/C6=CC=C(C=C6)O)O)O)O
InChI
InChI=1S/C40H34O15/c1-50-31-16-23(8-13-27(31)43)30-19-29(45)36-28(44)17-26(18-32(36)53-30)52-40-38(49)39(55-35(47)15-7-22-4-11-25(42)12-5-22)37(48)33(54-40)20-51-34(46)14-6-21-2-9-24(41)10-3-21/h2-19,33,37-44,48-49H,20H2,1H3/b14-6+,15-7+/t33-,37-,38-,39+,40-/m1/s1
InChIKey
YPLRCGKIMLXRLI-LVPCVLDWSA-N
Compound name
[(2R,3R,4S,5R,6S)-3,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-4-[(E)-3-(4-hydroxyphenyl)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

754.18976 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.19704 263.3
[M+Na]+ 777.17898 270.0
[M-H]- 753.18248 264.1
[M+NH4]+ 772.22358 266.6
[M+K]+ 793.15292 259.6
[M+H-H2O]+ 737.18702 249.9
[M+HCOO]- 799.18796 267.9
[M+CH3COO]- 813.20361 271.2
[M+Na-2H]- 775.16443 285.4
[M]+ 754.18921 285.3
[M]- 754.19031 285.3
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.