CID 22397

6037-23-6

Structural Information

Molecular Formula

C₁₉H₂₉NO₄

SMILES

CCN(CC)CCOC(=O)C(CCC1=CC=CC=C1)C(=O)OCC

InChI

InChI=1S/C19H29NO4/c1-4-20(5-2)14-15-24-19(22)17(18(21)23-6-3)13-12-16-10-8-7-9-11-16/h7-11,17H,4-6,12-15H2,1-3H3

InChIKey

XPHUNOHGEZFKPM-UHFFFAOYSA-N

Compound name

1-O-[2-(diethylamino)ethyl] 3-O-ethyl 2-(2-phenylethyl)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 117
Patents: 335.20966 Da
Monoisotopic Mass: 3.6
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]+	336.216936	185.5
[M+Na]+	358.198878	187.6
[M-H]-	334.202384	188.8
[M+NH4]+	353.243483	199.0
[M+K]+	374.172818	187.1
[M+H-H2O]+	318.206920	177.0
[M+HCOO]-	380.207861	206.5
[M+CH3COO]-	394.223511	217.2
[M+Na-2H]-	356.184326	184.2
[M]+	335.20911142	191.8
[M]-	335.21020858	191.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe