CID 423116

Valeric acid, 3-hydroxy-3-methyl-2-phenyl-, 2-(diethylamino)ethyl ester, hydrochloride

Structural Information

Molecular Formula

C₁₈H₂₉NO₃

SMILES

CCC(C)(C(C1=CC=CC=C1)C(=O)OCCN(CC)CC)O

InChI

InChI=1S/C18H29NO3/c1-5-18(4,21)16(15-11-9-8-10-12-15)17(20)22-14-13-19(6-2)7-3/h8-12,16,21H,5-7,13-14H2,1-4H3

InChIKey

KLTVVOASELJABM-UHFFFAOYSA-N

Compound name

2-(diethylamino)ethyl 3-hydroxy-3-methyl-2-phenylpentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 307.21475 Da
Monoisotopic Mass: 3.3
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]+	308.222026	178.2
[M+Na]+	330.203968	180.7
[M-H]-	306.207474	180.5
[M+NH4]+	325.248573	192.4
[M+K]+	346.177908	179.6
[M+H-H2O]+	290.212010	170.9
[M+HCOO]-	352.212951	197.1
[M+CH3COO]-	366.228601	210.7
[M+Na-2H]-	328.189416	179.0
[M]+	307.21420142	181.8
[M]-	307.21529858	181.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.