CID 133577

N-desethyloxybutynin

Structural Information

Molecular Formula

C₂₀H₂₇NO₃

SMILES

CCNCC#CCOC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O

InChI

InChI=1S/C20H27NO3/c1-2-21-15-9-10-16-24-19(22)20(23,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3,5-6,11-12,18,21,23H,2,4,7-8,13-16H2,1H3

InChIKey

SNIBJKHIKIIGPR-UHFFFAOYSA-N

Compound name

4-(ethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 39
References: 361
Patents: 329.1991 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]+	330.20638	185.4
[M+Na]+	352.18832	189.2
[M-H]-	328.19182	186.6
[M+NH4]+	347.23292	195.9
[M+K]+	368.16226	182.8
[M+H-H2O]+	312.19636	171.7
[M+HCOO]-	374.19730	196.0
[M+CH3COO]-	388.21295	211.8
[M+Na-2H]-	350.17377	185.6
[M]+	329.19855	176.0
[M]-	329.19965	176.0

Literature stripe

literature stripe

Patent stripe

patents stripe