CID 16130537

Bis(3',4'-di-o-benzyl-3-o-methylquercetin) deriv

Structural Information

Molecular Formula
C62H50O14
SMILES
COC1=C(OC2=CC(=CC(=C2C1=O)O)OCCOC3=CC(=C4C(=C3)OC(=C(C4=O)OC)C5=CC(=C(C=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)O)C8=CC(=C(C=C8)OCC9=CC=CC=C9)OCC1=CC=CC=C1
InChI
InChI=1S/C62H50O14/c1-67-61-57(65)55-47(63)31-45(33-53(55)75-59(61)43-23-25-49(71-35-39-15-7-3-8-16-39)51(29-43)73-37-41-19-11-5-12-20-41)69-27-28-70-46-32-48(64)56-54(34-46)76-60(62(68-2)58(56)66)44-24-26-50(72-36-40-17-9-4-10-18-40)52(30-44)74-38-42-21-13-6-14-22-42/h3-26,29-34,63-64H,27-28,35-38H2,1-2H3
InChIKey
TZUSFMMVTGZJMP-UHFFFAOYSA-N
Compound name
2-[3,4-bis(phenylmethoxy)phenyl]-7-[2-[2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-3-methoxy-4-oxochromen-7-yl]oxyethoxy]-5-hydroxy-3-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1018.32007 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1019.3273 294.2
[M+Na]+ 1041.3093 308.2
[M-H]- 1017.3128 299.8
[M+NH4]+ 1036.3539 301.1
[M+K]+ 1057.2832 291.8
[M+H-H2O]+ 1001.3173 279.9
[M+HCOO]- 1063.3183 301.6
[M+CH3COO]- 1077.3339 303.8
[M+Na-2H]- 1039.2947 315.3
[M]+ 1018.3195 332.6
[M]- 1018.3206 332.6
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.