CID 131753166

2-[3-hydroxy-5-[6-hydroxy-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

Molecular Formula
C48H42O14
SMILES
C1=CC(=CC=C1/C=C/C2=C3C(C(OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=C6C(C(OC6=CC(=C5)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)OC9C(C(C(C(O9)CO)O)O)O)O)O
InChI
InChI=1S/C48H42O14/c49-22-38-43(56)44(57)45(58)48(62-38)59-34-17-27(16-31(53)18-34)40-41-35(19-33(55)21-37(41)61-46(40)24-5-11-29(51)12-6-24)42-39-26(4-1-23-2-9-28(50)10-3-23)15-32(54)20-36(39)60-47(42)25-7-13-30(52)14-8-25/h1-21,38,40,42-58H,22H2/b4-1+
InChIKey
SZKVNSODIJRAET-DAFODLJHSA-N
Compound name
2-[3-hydroxy-5-[6-hydroxy-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

842.25745 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.26473 276.2
[M+Na]+ 865.24667 286.8
[M-H]- 841.25017 279.1
[M+NH4]+ 860.29127 281.9
[M+K]+ 881.22061 286.0
[M+H-H2O]+ 825.25471 265.8
[M+HCOO]- 887.25565 282.6
[M+CH3COO]- 901.27130 285.4
[M+Na-2H]- 863.23212 294.7
[M]+ 842.25690 302.6
[M]- 842.25800 302.6
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

patents stripe