CID 154700068

Ns00117778

Structural Information

Molecular Formula

C₂₁H₁₃NO₂

SMILES

C1=CC=C2C(=C1)C=CC3=NC4=C(C=C32)C5=CC=CC=C5C(=C4O)O

InChI

InChI=1S/C21H13NO2/c23-20-15-8-4-3-7-14(15)17-11-16-13-6-2-1-5-12(13)9-10-18(16)22-19(17)21(20)24/h1-11,23-24H

InChIKey

WYGZMFFEZZAYTB-UHFFFAOYSA-N

Compound name

13-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene-10,11-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 311.09464 Da
Monoisotopic Mass: 5.3
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]+	312.101916	170.0
[M+Na]+	334.083858	182.5
[M-H]-	310.087364	174.6
[M+NH4]+	329.128463	186.1
[M+K]+	350.057798	174.4
[M+H-H2O]+	294.091900	160.7
[M+HCOO]-	356.092841	187.7
[M+CH3COO]-	370.108491	181.5
[M+Na-2H]-	332.069306	181.2
[M]+	311.09409142	172.9
[M]-	311.09518858	172.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.