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]+ 779.254576 264.3
[M+Na]+ 801.236518 271.6
[M-H]- 777.240024 263.5
[M+NH4]+ 796.281123 267.9
[M+K]+ 817.210458 270.2
[M+H-H2O]+ 761.244560 256.1
[M+HCOO]- 823.245501 269.0
[M+CH3COO]- 837.261151 272.2
[M+Na-2H]- 799.221966 287.1
[M]+ 778.24675142 281.2
[M]- 778.24784858 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.