CID 4642

Oxyphencyclimine

Structural Information

Molecular Formula

C₂₀H₂₈N₂O₃

SMILES

CN1CCCN=C1COC(=O)C(C2CCCCC2)(C3=CC=CC=C3)O

InChI

InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3

InChIKey

DUDKAZCAISNGQN-UHFFFAOYSA-N

Compound name

(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 49
References: 3863
Patents: 344.21 Da
Monoisotopic Mass: 2.9
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]+	345.217276	184.6
[M+Na]+	367.199218	185.2
[M-H]-	343.202724	187.9
[M+NH4]+	362.243823	193.0
[M+K]+	383.173158	181.3
[M+H-H2O]+	327.207260	174.0
[M+HCOO]-	389.208201	195.0
[M+CH3COO]-	403.223851	207.7
[M+Na-2H]-	365.184666	185.7
[M]+	344.20945142	177.8
[M]-	344.21054858	177.8

Literature stripe

literature stripe

Patent stripe

patents stripe