CID 47894

Butilfenin

Structural Information

Molecular Formula

C₁₆H₂₂N₂O₅

SMILES

CCCCC1=CC=C(C=C1)NC(=O)CN(CC(=O)O)CC(=O)O

InChI

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

InChIKey

XSYSSUAGVNOMCE-UHFFFAOYSA-N

Compound name

2-[[2-(4-butylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 340
Patents: 322.15286 Da
Monoisotopic Mass: 0.3
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]+	323.160136	176.1
[M+Na]+	345.142078	178.5
[M-H]-	321.145584	177.3
[M+NH4]+	340.186683	188.2
[M+K]+	361.116018	177.4
[M+H-H2O]+	305.150120	168.1
[M+HCOO]-	367.151061	196.4
[M+CH3COO]-	381.166711	212.0
[M+Na-2H]-	343.127526	175.2
[M]+	322.15231142	177.8
[M]-	322.15340858	177.8

Literature stripe

literature stripe

Patent stripe

patents stripe