CID 5745482

2h-1-benzopyran-2-one, 8-((cyclohexyl(1-methylethyl)amino)methyl)-7-hydroxy-4-methyl-, hydrochloride

Structural Information

Molecular Formula

C₂₀H₂₇NO₃

SMILES

CC1=CC(=O)OC2=C1C=CC(=C2CN(C3CCCCC3)C(C)C)O

InChI

InChI=1S/C20H27NO3/c1-13(2)21(15-7-5-4-6-8-15)12-17-18(22)10-9-16-14(3)11-19(23)24-20(16)17/h9-11,13,15,22H,4-8,12H2,1-3H3

InChIKey

XMBUYSHHIMRXTE-UHFFFAOYSA-N

Compound name

8-[[cyclohexyl(propan-2-yl)amino]methyl]-7-hydroxy-4-methylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 329.1991 Da
Monoisotopic Mass: 3.9
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]+	330.206376	179.6
[M+Na]+	352.188318	184.3
[M-H]-	328.191824	187.1
[M+NH4]+	347.232923	192.8
[M+K]+	368.162258	182.3
[M+H-H2O]+	312.196360	171.2
[M+HCOO]-	374.197301	196.1
[M+CH3COO]-	388.212951	215.9
[M+Na-2H]-	350.173766	180.6
[M]+	329.19855142	179.0
[M]-	329.19964858	179.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.