CID 5482162

3',4'-di-o-benzyl-7-o-(6-hydroxyhexyl)-3-o-methylquercetin

Structural Information

Molecular Formula
C36H36O8
SMILES
COC1=C(OC2=CC(=CC(=C2C1=O)O)OCCCCCCO)C3=CC(=C(C=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C36H36O8/c1-40-36-34(39)33-29(38)21-28(41-19-11-3-2-10-18-37)22-32(33)44-35(36)27-16-17-30(42-23-25-12-6-4-7-13-25)31(20-27)43-24-26-14-8-5-9-15-26/h4-9,12-17,20-22,37-38H,2-3,10-11,18-19,23-24H2,1H3
InChIKey
PXMBGEICLFJTGA-UHFFFAOYSA-N
Compound name
2-[3,4-bis(phenylmethoxy)phenyl]-5-hydroxy-7-(6-hydroxyhexoxy)-3-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.241 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.24828 249.3
[M+Na]+ 619.23022 253.0
[M-H]- 595.23372 259.7
[M+NH4]+ 614.27482 248.8
[M+K]+ 635.20416 249.7
[M+H-H2O]+ 579.23826 234.4
[M+HCOO]- 641.23920 264.4
[M+CH3COO]- 655.25485 256.7
[M+Na-2H]- 617.21567 248.2
[M]+ 596.24045 257.8
[M]- 596.24155 257.8
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.