CID 10056143

2'''',2''''',2''''''-trihydroxy-5'',5'''',5'''''-tribenzyldiuvaretin

Structural Information

Molecular Formula
C51H46O9
SMILES
COC1=C(C(=C(C(=C1C(=O)CCC2=CC=CC=C2)O)CC3=CC=CC=C3O)O)CC4=C(C=CC(=C4)CC5=C(C=CC(=C5)CC6=C(C=CC(=C6)CC7=CC=CC=C7O)O)O)O
InChI
InChI=1S/C51H46O9/c1-60-51-41(49(58)40(29-36-12-6-8-14-43(36)53)50(59)48(51)47(57)22-15-31-9-3-2-4-10-31)30-39-28-34(18-21-46(39)56)27-38-26-33(17-20-45(38)55)25-37-24-32(16-19-44(37)54)23-35-11-5-7-13-42(35)52/h2-14,16-21,24,26,28,52-56,58-59H,15,22-23,25,27,29-30H2,1H3
InChIKey
QGSFIWFYDYFTDS-UHFFFAOYSA-N
Compound name
1-[2,4-dihydroxy-5-[[2-hydroxy-5-[[2-hydroxy-5-[[2-hydroxy-5-[(2-hydroxyphenyl)methyl]phenyl]methyl]phenyl]methyl]phenyl]methyl]-3-[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.3142 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.32148 292.1
[M+Na]+ 825.30342 290.9
[M-H]- 801.30692 303.0
[M+NH4]+ 820.34802 279.5
[M+K]+ 841.27736 287.5
[M+H-H2O]+ 785.31146 274.3
[M+HCOO]- 847.31240 297.0
[M+CH3COO]- 861.32805 290.2
[M+Na-2H]- 823.28887 281.6
[M]+ 802.31365 292.0
[M]- 802.31475 292.0
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.