CID 486848

1(2h)-pyridineacetic acid, 3-(dimethylamino)-4-(3,5-dimethylphenyl)methyl-5-ethyl-6-methyl-2-oxo-, ethyl ester

Structural Information

Molecular Formula

C₂₃H₃₂N₂O₃

SMILES

CCC1=C(N(C(=O)C(=C1CC2=CC(=CC(=C2)C)C)N(C)C)CC(=O)OCC)C

InChI

InChI=1S/C23H32N2O3/c1-8-19-17(5)25(14-21(26)28-9-2)23(27)22(24(6)7)20(19)13-18-11-15(3)10-16(4)12-18/h10-12H,8-9,13-14H2,1-7H3

InChIKey

HWQVYWRTRSFUJD-UHFFFAOYSA-N

Compound name

ethyl 2-[5-(dimethylamino)-4-[(3,5-dimethylphenyl)methyl]-3-ethyl-2-methyl-6-oxo-1-pyridinyl]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 384.2413 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]+	385.248576	194.9
[M+Na]+	407.230518	203.3
[M-H]-	383.234024	202.3
[M+NH4]+	402.275123	206.8
[M+K]+	423.204458	200.0
[M+H-H2O]+	367.238560	185.5
[M+HCOO]-	429.239501	216.2
[M+CH3COO]-	443.255151	233.2
[M+Na-2H]-	405.215966	191.9
[M]+	384.24075142	203.2
[M]-	384.24184858	203.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.