CID 5271559

5-(dimethylamino)-6-methoxy-2-methyl-2-(4-phenylphenyl)tetrahydropyran-3-one

Structural Information

Molecular Formula

C₂₁H₂₅NO₃

SMILES

CC1(C(=O)CC(C(O1)OC)N(C)C)C2=CC=C(C=C2)C3=CC=CC=C3

InChI

InChI=1S/C21H25NO3/c1-21(19(23)14-18(22(2)3)20(24-4)25-21)17-12-10-16(11-13-17)15-8-6-5-7-9-15/h5-13,18,20H,14H2,1-4H3

InChIKey

TVLDULIZFGKICI-UHFFFAOYSA-N

Compound name

5-(dimethylamino)-6-methoxy-2-methyl-2-(4-phenylphenyl)oxan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 339.18344 Da
Monoisotopic Mass: 3.3
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]+	340.190716	181.9
[M+Na]+	362.172658	187.9
[M-H]-	338.176164	193.4
[M+NH4]+	357.217263	196.2
[M+K]+	378.146598	186.5
[M+H-H2O]+	322.180700	172.6
[M+HCOO]-	384.181641	202.3
[M+CH3COO]-	398.197291	217.9
[M+Na-2H]-	360.158106	184.4
[M]+	339.18289142	183.1
[M]-	339.18398858	183.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.