CID 54714082

Schembl8945542

Structural Information

Molecular Formula

C₂₁H₂₂O₄

SMILES

CC1=C2C(=CC=C1)C(=C(C(=O)O2)CCCCC3=CC=CC=C3OC)O

InChI

InChI=1S/C21H22O4/c1-14-8-7-12-16-19(22)17(21(23)25-20(14)16)11-5-3-9-15-10-4-6-13-18(15)24-2/h4,6-8,10,12-13,22H,3,5,9,11H2,1-2H3

InChIKey

HPBNATAFTBVWMG-UHFFFAOYSA-N

Compound name

4-hydroxy-3-[4-(2-methoxyphenyl)butyl]-8-methylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 338.1518 Da
Monoisotopic Mass: 4.9
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]+	339.159076	180.5
[M+Na]+	361.141018	189.6
[M-H]-	337.144524	188.0
[M+NH4]+	356.185623	193.7
[M+K]+	377.114958	185.8
[M+H-H2O]+	321.149060	171.9
[M+HCOO]-	383.150001	200.7
[M+CH3COO]-	397.165651	211.8
[M+Na-2H]-	359.126466	184.6
[M]+	338.15125142	186.4
[M]-	338.15234858	186.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe