CID 3038961

Brn 0628227

Structural Information

Molecular Formula

C₂₂H₂₅N₃O

SMILES

C1CN2CC3=C(CC2CN1CC(C4=CC=CC=C4)O)C5=CC=CC=C5N3

InChI

InChI=1S/C22H25N3O/c26-22(16-6-2-1-3-7-16)15-24-10-11-25-14-21-19(12-17(25)13-24)18-8-4-5-9-20(18)23-21/h1-9,17,22-23,26H,10-15H2

InChIKey

CFJYQFKZJDCNJG-UHFFFAOYSA-N

Compound name

1-phenyl-2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 347.19977 Da
Monoisotopic Mass: 1.8
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]+	348.207046	182.7
[M+Na]+	370.188988	187.8
[M-H]-	346.192494	184.2
[M+NH4]+	365.233593	194.4
[M+K]+	386.162928	179.5
[M+H-H2O]+	330.197030	172.0
[M+HCOO]-	392.197971	191.9
[M+CH3COO]-	406.213621	189.8
[M+Na-2H]-	368.174436	184.9
[M]+	347.19922142	176.9
[M]-	347.20031858	176.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.