CID 42559

57780-57-1

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCCCCCCNC4=C5C=CC=CC5=NC6=CC=CC=C64

InChI

InChI=1S/C34H34N4/c1(3-13-23-35-33-25-15-5-9-19-29(25)37-30-20-10-6-16-26(30)33)2-4-14-24-36-34-27-17-7-11-21-31(27)38-32-22-12-8-18-28(32)34/h5-12,15-22H,1-4,13-14,23-24H2,(H,35,37)(H,36,38)

InChIKey

NEAXIRVWYPBDID-UHFFFAOYSA-N

Compound name

N,N'-di(acridin-9-yl)octane-1,8-diamine

Related CIDs

2D Structure

1
Annotation Hits: 4
References: 1
Patents: 498.27835 Da
Monoisotopic Mass: 9.3
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]+	499.28563	221.4
[M+Na]+	521.26757	227.1
[M-H]-	497.27107	226.8
[M+NH4]+	516.31217	227.7
[M+K]+	537.24151	216.0
[M+H-H2O]+	481.27561	206.3
[M+HCOO]-	543.27655	238.3
[M+CH3COO]-	557.29220	226.9
[M+Na-2H]-	519.25302	230.9
[M]+	498.27780	224.3
[M]-	498.27890	224.3

Literature stripe

Patent stripe