CID 3038962

Brn 0578516

Structural Information

Molecular Formula

C₂₃H₂₇N₃O₂

SMILES

C1CN2CC3=C(CC2CN1CC(COC4=CC=CC=C4)O)C5=CC=CC=C5N3

InChI

InChI=1S/C23H27N3O2/c27-18(16-28-19-6-2-1-3-7-19)14-25-10-11-26-15-23-21(12-17(26)13-25)20-8-4-5-9-22(20)24-23/h1-9,17-18,24,27H,10-16H2

InChIKey

MFYDVBYTEQDGEN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 377.21033 Da
Monoisotopic Mass: 2.0
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]+	378.217606	189.5
[M+Na]+	400.199548	193.8
[M-H]-	376.203054	190.8
[M+NH4]+	395.244153	199.8
[M+K]+	416.173488	186.1
[M+H-H2O]+	360.207590	178.4
[M+HCOO]-	422.208531	198.4
[M+CH3COO]-	436.224181	195.9
[M+Na-2H]-	398.184996	191.4
[M]+	377.20978142	185.3
[M]-	377.21087858	185.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.