CID 6475733

Chembl292137

Structural Information

Molecular Formula
C43H38O18
SMILES
CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O
InChI
InChI=1S/C43H38O18/c1-56-43-42(61-39(55)17-9-26-5-13-30(47)34(51)21-26)41(60-38(54)16-8-25-4-12-29(46)33(50)20-25)40(59-37(53)15-7-24-3-11-28(45)32(49)19-24)35(58-43)22-57-36(52)14-6-23-2-10-27(44)31(48)18-23/h2-21,35,40-51H,22H2,1H3/b14-6+,15-7+,16-8+,17-9+/t35-,40-,41+,42-,43+/m1/s1
InChIKey
QTIBUXMYKQAMNK-WBKDAOPPSA-N
Compound name
[(2R,3R,4S,5R,6S)-3,4,5-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-6-methoxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

842.2058 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.21308 271.0
[M+Na]+ 865.19502 276.1
[M-H]- 841.19852 273.4
[M+NH4]+ 860.23962 273.8
[M+K]+ 881.16896 264.4
[M+H-H2O]+ 825.20306 254.7
[M+HCOO]- 887.20400 274.9
[M+CH3COO]- 901.21965 278.0
[M+Na-2H]- 863.18047 294.4
[M]+ 842.20525 290.6
[M]- 842.20635 290.6
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.