CID 657093

Chembl258928

Structural Information

Molecular Formula

C₂₁H₃₁N₃

SMILES

C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCCCCCCCN

InChI

InChI=1S/C21H31N3/c22-15-9-3-1-2-4-10-16-23-21-17-11-5-7-13-19(17)24-20-14-8-6-12-18(20)21/h5,7,11,13H,1-4,6,8-10,12,14-16,22H2,(H,23,24)

InChIKey

LFBAUYQQFKFFCF-UHFFFAOYSA-N

Compound name

N'-(1,2,3,4-tetrahydroacridin-9-yl)octane-1,8-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 13
Patents: 325.2518 Da
Monoisotopic Mass: 4.9
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]+	326.25908	179.4
[M+Na]+	348.24102	182.4
[M-H]-	324.24452	180.7
[M+NH4]+	343.28562	193.2
[M+K]+	364.21496	175.9
[M+H-H2O]+	308.24906	169.9
[M+HCOO]-	370.25000	196.7
[M+CH3COO]-	384.26565	217.2
[M+Na-2H]-	346.22647	184.2
[M]+	325.25125	176.9
[M]-	325.25235	176.9

Literature stripe

literature stripe

Patent stripe

patents stripe