CID 3390945

1,2,3,4,12,12a-hexahydro-12-hydroxy-12-ph-pyrido(1,2-b)(2)benzazepin-6(11h)-one

Structural Information

Molecular Formula

C₂₀H₂₁NO₂

SMILES

C1CCN2C(C1)C(CC3=CC=CC=C3C2=O)(C4=CC=CC=C4)O

InChI

InChI=1S/C20H21NO2/c22-19-17-11-5-4-8-15(17)14-20(23,16-9-2-1-3-10-16)18-12-6-7-13-21(18)19/h1-5,8-11,18,23H,6-7,12-14H2

InChIKey

IEJDCBQAEWNQAY-UHFFFAOYSA-N

Compound name

6-hydroxy-6-phenyl-5,6a,7,8,9,10-hexahydropyrido[1,2-b][2]benzazepin-12-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 307.15723 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]+	308.164506	174.3
[M+Na]+	330.146448	179.7
[M-H]-	306.149954	180.3
[M+NH4]+	325.191053	189.7
[M+K]+	346.120388	177.2
[M+H-H2O]+	290.154490	166.5
[M+HCOO]-	352.155431	187.8
[M+CH3COO]-	366.171081	183.4
[M+Na-2H]-	328.131896	178.8
[M]+	307.15668142	166.6
[M]-	307.15777858	166.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.