CID 47895

Iprofenin

Structural Information

Molecular Formula

C₁₅H₂₀N₂O₅

SMILES

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

InChI

InChI=1S/C15H20N2O5/c1-10(2)11-3-5-12(6-4-11)16-13(18)7-17(8-14(19)20)9-15(21)22/h3-6,10H,7-9H2,1-2H3,(H,16,18)(H,19,20)(H,21,22)

InChIKey

FPTRWYHXARAFPO-UHFFFAOYSA-N

Compound name

2-[carboxymethyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 379
Patents: 308.1372 Da
Monoisotopic Mass: -0.8
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]+	309.144476	171.7
[M+Na]+	331.126418	174.3
[M-H]-	307.129924	173.2
[M+NH4]+	326.171023	184.4
[M+K]+	347.100358	174.1
[M+H-H2O]+	291.134460	164.1
[M+HCOO]-	353.135401	191.4
[M+CH3COO]-	367.151051	210.0
[M+Na-2H]-	329.111866	170.1
[M]+	308.13665142	172.5
[M]-	308.13774858	172.5

Literature stripe

literature stripe

Patent stripe

patents stripe