CID 5482160

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

Structural Information

Molecular Formula
C34H31ClO7
SMILES
COC1=C(OC2=CC(=CC(=C2C1=O)O)OCCCCCl)C3=CC(=C(C=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C34H31ClO7/c1-38-34-32(37)31-27(36)19-26(39-17-9-8-16-35)20-30(31)42-33(34)25-14-15-28(40-21-23-10-4-2-5-11-23)29(18-25)41-22-24-12-6-3-7-13-24/h2-7,10-15,18-20,36H,8-9,16-17,21-22H2,1H3
InChIKey
VDQFVKGUNRDQQQ-UHFFFAOYSA-N
Compound name
2-[3,4-bis(phenylmethoxy)phenyl]-7-(4-chlorobutoxy)-5-hydroxy-3-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

586.17584 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.18312 245.1
[M+Na]+ 609.16506 251.6
[M-H]- 585.16856 257.2
[M+NH4]+ 604.20966 247.1
[M+K]+ 625.13900 247.1
[M+H-H2O]+ 569.17310 231.3
[M+HCOO]- 631.17404 258.1
[M+CH3COO]- 645.18969 254.1
[M+Na-2H]- 607.15051 244.7
[M]+ 586.17529 256.4
[M]- 586.17639 256.4
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.