CID 170344

Etifenin

Structural Information

Molecular Formula

C₁₆H₂₂N₂O₅

SMILES

CCC1=C(C(=CC=C1)CC)NC(=O)CN(CC(=O)O)CC(=O)O

InChI

InChI=1S/C16H22N2O5/c1-3-11-6-5-7-12(4-2)16(11)17-13(19)8-18(9-14(20)21)10-15(22)23/h5-7H,3-4,8-10H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)

InChIKey

WNIDXAKKFOKNEF-UHFFFAOYSA-N

Compound name

2-[carboxymethyl-[2-(2,6-diethylanilino)-2-oxoethyl]amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 19
References: 403
Patents: 322.15286 Da
Monoisotopic Mass: -1.2
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]+	323.160136	175.7
[M+Na]+	345.142078	179.1
[M-H]-	321.145584	177.4
[M+NH4]+	340.186683	188.2
[M+K]+	361.116018	178.1
[M+H-H2O]+	305.150120	168.1
[M+HCOO]-	367.151061	196.1
[M+CH3COO]-	381.166711	213.3
[M+Na-2H]-	343.127526	174.2
[M]+	322.15231142	177.9
[M]-	322.15340858	177.9

Literature stripe

literature stripe

Patent stripe

patents stripe