CID 201617

Alpha-sec-butyl-alpha-1-naphthyl-4-morpholinebutyric acid hydrochloride

Structural Information

Molecular Formula

C₂₂H₂₉NO₃

SMILES

CCC(C)C(CCN1CCOCC1)(C2=CC=CC3=CC=CC=C32)C(=O)O

InChI

InChI=1S/C22H29NO3/c1-3-17(2)22(21(24)25,11-12-23-13-15-26-16-14-23)20-10-6-8-18-7-4-5-9-19(18)20/h4-10,17H,3,11-16H2,1-2H3,(H,24,25)

InChIKey

CBMJDBBLAOHFFH-UHFFFAOYSA-N

Compound name

3-methyl-2-(2-morpholin-4-ylethyl)-2-naphthalen-1-ylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 355.21475 Da
Monoisotopic Mass: 2.1
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]+	356.222026	188.0
[M+Na]+	378.203968	189.7
[M-H]-	354.207474	191.3
[M+NH4]+	373.248573	197.4
[M+K]+	394.177908	186.6
[M+H-H2O]+	338.212010	178.8
[M+HCOO]-	400.212951	198.4
[M+CH3COO]-	414.228601	213.5
[M+Na-2H]-	376.189416	190.1
[M]+	355.21420142	185.6
[M]-	355.21529858	185.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.