CID 9820434

Sc-57461a

Structural Information

Molecular Formula

C₂₀H₂₅NO₃

SMILES

CN(CCCOC1=CC=C(C=C1)CC2=CC=CC=C2)CCC(=O)O

InChI

InChI=1S/C20H25NO3/c1-21(14-12-20(22)23)13-5-15-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,23)

InChIKey

HSXNVULMYZGNGF-UHFFFAOYSA-N

Compound name

3-[3-(4-benzylphenoxy)propyl-methylamino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 19
References: 59
Patents: 327.18344 Da
Monoisotopic Mass: 1.4
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]+	328.190716	180.5
[M+Na]+	350.172658	183.9
[M-H]-	326.176164	186.0
[M+NH4]+	345.217263	193.5
[M+K]+	366.146598	180.7
[M+H-H2O]+	310.180700	171.3
[M+HCOO]-	372.181641	202.6
[M+CH3COO]-	386.197291	213.0
[M+Na-2H]-	348.158106	182.5
[M]+	327.18289142	183.6
[M]-	327.18398858	183.6

Literature stripe

literature stripe

Patent stripe

patents stripe