CID 48194

Dioxaphetyl butyrate

Structural Information

Molecular Formula

C₂₂H₂₇NO₃

SMILES

CCOC(=O)C(CCN1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C22H27NO3/c1-2-26-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3

InChIKey

LQGIXNQCOXNCRP-UHFFFAOYSA-N

Compound name

ethyl 4-morpholin-4-yl-2,2-diphenylbutanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 6147
Patents: 353.1991 Da
Monoisotopic Mass: 3.6
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]+	354.20638	186.8
[M+Na]+	376.18832	188.4
[M-H]-	352.19182	193.6
[M+NH4]+	371.23292	195.5
[M+K]+	392.16226	185.6
[M+H-H2O]+	336.19636	176.2
[M+HCOO]-	398.19730	201.3
[M+CH3COO]-	412.21295	211.5
[M+Na-2H]-	374.17377	190.4
[M]+	353.19855	184.9
[M]-	353.19965	184.9

Literature stripe

literature stripe

Patent stripe

patents stripe