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 264.3
[M+Na]+ 801.23652 271.6
[M-H]- 777.24002 263.5
[M+NH4]+ 796.28112 267.9
[M+K]+ 817.21046 270.2
[M+H-H2O]+ 761.24456 256.1
[M+HCOO]- 823.24550 269.0
[M+CH3COO]- 837.26115 272.2
[M+Na-2H]- 799.22197 287.1
[M]+ 778.24675 281.2
[M]- 778.24785 281.2
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.