CID 57094

96459-41-5

Structural Information

Molecular Formula

C₂₄H₃₁NO₃

SMILES

CCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC3=C(CCCC3)C=C2)O

InChI

InChI=1S/C24H31NO3/c1-3-25(4-2)16-17-28-23(26)24(27,21-12-6-5-7-13-21)22-15-14-19-10-8-9-11-20(19)18-22/h5-7,12-15,18,27H,3-4,8-11,16-17H2,1-2H3

InChIKey

BRQMWPQJCVLFKW-UHFFFAOYSA-N

Compound name

2-(diethylamino)ethyl 2-hydroxy-2-phenyl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 381.2304 Da
Monoisotopic Mass: 4.8
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]+	382.237676	194.6
[M+Na]+	404.219618	195.9
[M-H]-	380.223124	200.0
[M+NH4]+	399.264223	206.1
[M+K]+	420.193558	192.3
[M+H-H2O]+	364.227660	185.4
[M+HCOO]-	426.228601	210.5
[M+CH3COO]-	440.244251	223.0
[M+Na-2H]-	402.205066	196.9
[M]+	381.22985142	194.3
[M]-	381.23094858	194.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.