CID 978427

3-benzyl-7-((4-methoxybenzyl)oxy)-4-methyl-2h-chromen-2-one

Structural Information

Molecular Formula

C₂₅H₂₂O₄

SMILES

CC1=C(C(=O)OC2=C1C=CC(=C2)OCC3=CC=C(C=C3)OC)CC4=CC=CC=C4

InChI

InChI=1S/C25H22O4/c1-17-22-13-12-21(28-16-19-8-10-20(27-2)11-9-19)15-24(22)29-25(26)23(17)14-18-6-4-3-5-7-18/h3-13,15H,14,16H2,1-2H3

InChIKey

QVQZWPVERHIVNL-UHFFFAOYSA-N

Compound name

3-benzyl-7-[(4-methoxyphenyl)methoxy]-4-methylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 386.1518 Da
Monoisotopic Mass: 5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	387.159076	194.7
[M+Na]+	409.141018	203.5
[M-H]-	385.144524	206.3
[M+NH4]+	404.185623	205.6
[M+K]+	425.114958	199.4
[M+H-H2O]+	369.149060	183.8
[M+HCOO]-	431.150001	215.9
[M+CH3COO]-	445.165651	205.6
[M+Na-2H]-	407.126466	198.9
[M]+	386.15125142	200.6
[M]-	386.15234858	200.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.