PubChemLite - Chembl386423 (C36H46N4)

Structural Information

Molecular Formula

SMILES

C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCCCCCCCCCNC4=C5CCCCC5=NC6=CC=CC=C64

InChI

InChI=1S/C36H46N4/c1(3-5-15-25-37-35-27-17-7-11-21-31(27)39-32-22-12-8-18-28(32)35)2-4-6-16-26-38-36-29-19-9-13-23-33(29)40-34-24-14-10-20-30(34)36/h7,9,11,13,17,19,21,23H,1-6,8,10,12,14-16,18,20,22,24-26H2,(H,37,39)(H,38,40)

InChIKey

CRXRFHPFIFVXJP-UHFFFAOYSA-N

Compound name

N,N'-bis(1,2,3,4-tetrahydroacridin-9-yl)decane-1,10-diamine

Related CIDs

2D Structure

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]+	535.37953	228.7
[M+Na]+	557.36147	228.6
[M-H]-	533.36497	231.5
[M+NH4]+	552.40607	233.1
[M+K]+	573.33541	217.8
[M+H-H2O]+	517.36951	213.0
[M+HCOO]-	579.37045	238.2
[M+CH3COO]-	593.38610	231.0
[M+Na-2H]-	555.34692	232.4
[M]+	534.37170	225.4
[M]-	534.37280	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.37953

228.7

[M+Na]+

557.36147

228.6

[M-H]-

533.36497

231.5

[M+NH4]+

552.40607

233.1

[M+K]+

573.33541

217.8

[M+H-H2O]+

517.36951

213.0

[M+HCOO]-

579.37045

238.2

[M+CH3COO]-

593.38610

231.0

[M+Na-2H]-

555.34692

232.4

[M]+

534.37170

225.4

[M]-

534.37280

225.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl386423

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe