CID 5482158

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

Structural Information

Molecular Formula
C36H35BrO7
SMILES
COC1=C(OC2=CC(=CC(=C2C1=O)O)OCCCCCCBr)C3=CC(=C(C=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C36H35BrO7/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/h4-9,12-17,20-22,38H,2-3,10-11,18-19,23-24H2,1H3
InChIKey
FRNIMRXIZCVLBK-UHFFFAOYSA-N
Compound name
2-[3,4-bis(phenylmethoxy)phenyl]-7-(6-bromohexoxy)-5-hydroxy-3-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

658.1566 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.16388 259.1
[M+Na]+ 681.14582 264.6
[M-H]- 657.14932 272.0
[M+NH4]+ 676.19042 261.1
[M+K]+ 697.11976 255.3
[M+H-H2O]+ 641.15386 251.2
[M+HCOO]- 703.15480 272.8
[M+CH3COO]- 717.17045 260.7
[M+Na-2H]- 679.13127 257.9
[M]+ 658.15605 285.0
[M]- 658.15715 285.0
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.