CID 4634

Oxybutynin

Structural Information

Molecular Formula

C₂₂H₃₁NO₃

SMILES

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

InChI

InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3

InChIKey

XIQVNETUBQGFHX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 1503
References: 28995
Patents: 357.2304 Da
Monoisotopic Mass: 4.2
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]+	358.237676	192.8
[M+Na]+	380.219618	195.9
[M-H]-	356.223124	195.0
[M+NH4]+	375.264223	202.9
[M+K]+	396.193558	190.4
[M+H-H2O]+	340.227660	178.6
[M+HCOO]-	402.228601	203.3
[M+CH3COO]-	416.244251	220.1
[M+Na-2H]-	378.205066	191.5
[M]+	357.22985142	185.2
[M]-	357.23094858	185.2

Literature stripe

literature stripe

Patent stripe

patents stripe