CID 188544

Schembl3251198

Structural Information

Molecular Formula

C₂₀H₂₁NO₂

SMILES

CC(C)(C#CC=CCNCC1=CC=CC2=CC=CC=C21)C(=O)O

InChI

InChI=1S/C20H21NO2/c1-20(2,19(22)23)13-6-3-7-14-21-15-17-11-8-10-16-9-4-5-12-18(16)17/h3-5,7-12,21H,14-15H2,1-2H3,(H,22,23)

InChIKey

HLMXKUJHRUTHIL-UHFFFAOYSA-N

Compound name

2,2-dimethyl-7-(naphthalen-1-ylmethylamino)hept-5-en-3-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 307.15723 Da
Monoisotopic Mass: 1.6
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]+	308.164506	183.9
[M+Na]+	330.146448	191.7
[M-H]-	306.149954	184.4
[M+NH4]+	325.191053	196.9
[M+K]+	346.120388	183.5
[M+H-H2O]+	290.154490	171.2
[M+HCOO]-	352.155431	196.9
[M+CH3COO]-	366.171081	210.9
[M+Na-2H]-	328.131896	186.2
[M]+	307.15668142	178.0
[M]-	307.15777858	178.0

Literature stripe

literature stripe

Patent stripe

patents stripe