CID 6431814

3-oxa-9-azabicyclo(3.3.1)nonan-7-ol, 9-methyl-, benzilate (ester), maleate

Structural Information

Molecular Formula

C₂₂H₂₅NO₄

SMILES

CN1C2CC(CC1COC2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

InChI

InChI=1S/C22H25NO4/c1-23-18-12-20(13-19(23)15-26-14-18)27-21(24)22(25,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-20,25H,12-15H2,1H3

InChIKey

LFYSGOLBUHSYBO-UHFFFAOYSA-N

Compound name

(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 2-hydroxy-2,2-diphenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 367.17834 Da
Monoisotopic Mass: 3.0
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]+	368.185616	186.8
[M+Na]+	390.167558	189.1
[M-H]-	366.171064	192.1
[M+NH4]+	385.212163	196.0
[M+K]+	406.141498	186.3
[M+H-H2O]+	350.175600	176.9
[M+HCOO]-	412.176541	196.5
[M+CH3COO]-	426.192191	213.6
[M+Na-2H]-	388.153006	191.0
[M]+	367.17779142	183.2
[M]-	367.17888858	183.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe