CID 101611

Prospasmine

Structural Information

Molecular Formula

C₁₇H₂₇NO₂

SMILES

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

InChI

InChI=1S/C17H27NO2/c1-4-10-16(15-11-8-7-9-12-15)17(19)20-14-13-18(5-2)6-3/h7-9,11-12,16H,4-6,10,13-14H2,1-3H3

InChIKey

DQFCPAIGWCDSJM-UHFFFAOYSA-N

Compound name

2-(diethylamino)ethyl 2-phenylpentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 546
Patents: 277.2042 Da
Monoisotopic Mass: 4.0
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]+	278.211476	171.6
[M+Na]+	300.193418	174.6
[M-H]-	276.196924	175.2
[M+NH4]+	295.238023	187.8
[M+K]+	316.167358	173.5
[M+H-H2O]+	260.201460	163.7
[M+HCOO]-	322.202401	193.6
[M+CH3COO]-	336.218051	207.9
[M+Na-2H]-	298.178866	172.4
[M]+	277.20365142	175.7
[M]-	277.20474858	175.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe