CID 101073245

Dihydrotricin

Structural Information

Molecular Formula
C40H42O16
SMILES
C1=CC(=CC=C1/C=C/C2=CC(=C(C3=C2[C@H]([C@@H](O3)C4=CC=C(C=C4)O)C5=CC(=C(C(=C5)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)[C@@H]7[C@H]([C@@H]([C@H](O[C@H]7O)CO)O)O)O)O
InChI
InChI=1S/C40H42O16/c41-14-25-33(49)35(51)36(52)39(54-25)29-22(45)12-19(13-23(29)46)28-27-18(4-1-16-2-7-20(43)8-3-16)11-24(47)30(31-34(50)32(48)26(15-42)55-40(31)53)38(27)56-37(28)17-5-9-21(44)10-6-17/h1-13,25-26,28,31-37,39-53H,14-15H2/b4-1+/t25-,26-,28-,31-,32-,33-,34-,35+,36-,37+,39+,40-/m1/s1
InChIKey
VDNPAQILRRZMAJ-PNRICSSHSA-N
Compound name
(2S,3R,4R,5S,6R)-2-[2,6-dihydroxy-4-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

778.2473 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.25458 266.7
[M+Na]+ 801.23652 268.5
[M+NH4]+ 796.28112 267.8
[M+K]+ 817.21046 273.7
[M-H]- 777.24002 262.2
[M+Na-2H]- 799.22197 284.4
[M]+ 778.24675 266.2
[M]- 778.24785 266.2
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.